REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nwy_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFLVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.213 175.328 -0.192 0.000 0.993 3 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 3 H CB 0.000 29.686 29.762 -0.128 0.000 1.292 4 H N 2.131 121.199 119.070 -0.002 0.000 3.870 4 H HA 0.136 4.659 4.556 -0.055 0.000 0.354 4 H C -0.066 175.297 175.328 0.058 0.000 1.614 4 H CA -0.014 56.099 56.048 0.108 0.000 1.119 4 H CB 1.070 30.890 29.762 0.097 0.000 1.548 4 H HN 0.507 nan 8.280 nan 0.000 0.751 5 W N 1.278 122.700 121.300 0.204 0.000 2.237 5 W HA 0.562 5.214 4.660 -0.015 0.000 0.335 5 W C -0.429 176.088 176.519 -0.005 0.000 1.230 5 W CA -0.134 57.235 57.345 0.039 0.000 1.253 5 W CB 0.048 29.341 29.460 -0.278 0.000 1.129 5 W HN 0.665 nan 8.180 nan 0.000 0.590 6 G N 1.065 109.996 108.800 0.219 0.000 2.588 6 G HA2 0.383 4.311 3.960 -0.054 0.000 0.281 6 G HA3 0.383 4.311 3.960 -0.054 0.000 0.281 6 G C -1.964 172.871 174.900 -0.108 0.000 1.223 6 G CA -0.744 44.284 45.100 -0.121 0.000 0.871 6 G HN 0.457 nan 8.290 nan 0.000 0.492 7 Y N 0.748 121.023 120.300 -0.042 0.000 2.682 7 Y HA 0.470 4.980 4.550 -0.066 0.000 0.251 7 Y C 1.478 177.303 175.900 -0.124 0.000 1.172 7 Y CA -0.166 57.910 58.100 -0.040 0.000 1.186 7 Y CB 1.016 39.453 38.460 -0.038 0.000 1.216 7 Y HN 0.665 nan 8.280 nan 0.000 0.540 8 G N 0.261 109.040 108.800 -0.035 0.000 2.588 8 G HA2 0.102 4.030 3.960 -0.054 0.000 0.281 8 G HA3 0.102 4.030 3.960 -0.054 0.000 0.281 8 G C 0.814 175.685 174.900 -0.048 0.000 1.236 8 G CA -0.473 44.602 45.100 -0.041 0.000 0.969 8 G HN 0.243 nan 8.290 nan 0.000 0.504 9 K N -1.316 119.025 120.400 -0.098 0.000 2.211 9 K HA -0.070 4.217 4.320 -0.054 0.000 0.203 9 K C 1.442 177.888 176.600 -0.257 0.000 1.050 9 K CA 1.066 57.236 56.287 -0.195 0.000 0.945 9 K CB -0.056 32.258 32.500 -0.310 0.000 0.732 9 K HN 0.580 nan 8.250 nan 0.000 0.451 10 H N -0.769 118.261 119.070 -0.067 0.000 2.648 10 H HA 0.085 4.607 4.556 -0.056 0.000 0.265 10 H C 0.375 175.376 175.328 -0.545 0.000 0.961 10 H CA 0.608 56.490 56.048 -0.275 0.000 1.185 10 H CB 0.635 30.288 29.762 -0.181 0.000 1.449 10 H HN 0.413 nan 8.280 nan 0.000 0.523 11 N N -0.148 118.462 118.700 -0.149 0.000 2.167 11 N HA 0.066 4.773 4.740 -0.054 0.000 0.234 11 N C 0.834 176.465 175.510 0.203 0.000 1.312 11 N CA 0.018 53.051 53.050 -0.029 0.000 0.861 11 N CB -0.068 38.388 38.487 -0.051 0.000 1.217 11 N HN 0.024 nan 8.380 nan 0.000 0.504 12 G N 1.403 110.284 108.800 0.134 0.000 2.611 12 G HA2 0.278 4.206 3.960 -0.054 0.000 0.273 12 G HA3 0.278 4.206 3.960 -0.054 0.000 0.273 12 G C -1.451 173.119 174.900 -0.550 0.000 1.305 12 G CA -1.035 44.027 45.100 -0.062 0.000 1.010 12 G HN -0.073 nan 8.290 nan 0.000 0.509 13 P HA -0.181 nan 4.420 nan 0.000 0.218 13 P C 1.788 178.588 177.300 -0.834 0.000 1.152 13 P CA 1.751 63.776 63.100 -1.791 0.000 0.857 13 P CB 0.143 31.159 31.700 -1.140 0.000 0.787 14 E N -1.587 118.333 120.200 -0.467 0.000 2.409 14 E HA -0.207 4.110 4.350 -0.054 0.000 0.198 14 E C 1.283 177.762 176.600 -0.201 0.000 1.024 14 E CA 1.350 57.574 56.400 -0.293 0.000 0.861 14 E CB -1.150 28.357 29.700 -0.322 0.000 0.788 14 E HN 0.488 nan 8.360 nan 0.000 0.521 15 H N -1.440 117.601 119.070 -0.049 0.000 2.654 15 H HA 0.062 4.586 4.556 -0.053 0.000 0.264 15 H C 1.097 176.524 175.328 0.166 0.000 0.954 15 H CA 0.130 56.216 56.048 0.064 0.000 1.199 15 H CB 0.007 29.824 29.762 0.092 0.000 1.446 15 H HN 0.184 nan 8.280 nan 0.000 0.516 16 W N 1.927 123.318 121.300 0.152 0.000 2.350 16 W HA -0.165 4.463 4.660 -0.053 0.000 0.289 16 W C 2.440 179.047 176.519 0.147 0.000 1.215 16 W CA 1.457 58.898 57.345 0.160 0.000 1.236 16 W CB -1.275 28.230 29.460 0.074 0.000 1.130 16 W HN 0.574 nan 8.180 nan 0.000 0.541 17 H N -0.705 118.552 119.070 0.313 0.000 2.457 17 H HA -0.048 4.476 4.556 -0.053 0.000 0.297 17 H C 1.824 177.233 175.328 0.134 0.000 1.092 17 H CA 1.903 58.068 56.048 0.195 0.000 1.309 17 H CB -0.686 29.141 29.762 0.109 0.000 1.382 17 H HN 0.037 nan 8.280 nan 0.000 0.535 18 K N 0.073 120.172 120.400 -0.501 0.000 2.097 18 K HA -0.111 4.176 4.320 -0.054 0.000 0.206 18 K C 1.219 177.724 176.600 -0.157 0.000 1.049 18 K CA 1.555 57.658 56.287 -0.307 0.000 0.933 18 K CB 0.137 32.477 32.500 -0.267 0.000 0.717 18 K HN 0.480 nan 8.250 nan 0.000 0.442 19 D N -0.898 119.399 120.400 -0.172 0.000 2.338 19 D HA 0.032 4.639 4.640 -0.054 0.000 0.208 19 D C -0.293 175.545 176.300 -0.770 0.000 0.997 19 D CA 0.670 54.398 54.000 -0.452 0.000 0.880 19 D CB 0.497 40.973 40.800 -0.540 0.000 0.980 19 D HN 0.034 nan 8.370 nan 0.000 0.509 20 F N 0.205 120.159 119.950 0.007 0.000 2.686 20 F HA 0.307 4.800 4.527 -0.057 0.000 0.365 20 F C -1.900 173.931 175.800 0.052 0.000 1.196 20 F CA -2.020 55.977 58.000 -0.005 0.000 1.198 20 F CB 1.846 40.798 39.000 -0.079 0.000 1.454 20 F HN -0.256 nan 8.300 nan 0.000 0.539 21 P HA -0.228 nan 4.420 nan 0.000 0.218 21 P C 1.961 179.348 177.300 0.145 0.000 1.146 21 P CA 1.140 64.326 63.100 0.143 0.000 0.820 21 P CB 0.309 32.059 31.700 0.082 0.000 0.778 22 I N -0.587 120.068 120.570 0.142 0.000 2.850 22 I HA -0.142 3.996 4.170 -0.054 0.000 0.266 22 I C 1.833 178.023 176.117 0.121 0.000 1.257 22 I CA 0.434 61.800 61.300 0.110 0.000 1.465 22 I CB -0.992 37.061 38.000 0.089 0.000 1.091 22 I HN -0.153 nan 8.210 nan 0.000 0.467 23 A N -0.218 122.706 122.820 0.173 0.000 2.076 23 A HA -0.182 4.106 4.320 -0.054 0.000 0.220 23 A C 2.042 179.700 177.584 0.123 0.000 1.160 23 A CA 1.367 53.514 52.037 0.182 0.000 0.653 23 A CB -0.474 18.699 19.000 0.288 0.000 0.801 23 A HN 0.494 nan 8.150 nan 0.000 0.455 24 K N -0.011 120.448 120.400 0.100 0.000 2.498 24 K HA 0.229 4.517 4.320 -0.054 0.000 0.207 24 K C 0.925 177.552 176.600 0.045 0.000 1.033 24 K CA 0.070 56.385 56.287 0.046 0.000 1.138 24 K CB 0.522 33.030 32.500 0.013 0.000 0.860 24 K HN 0.388 nan 8.250 nan 0.000 0.490 25 G N 0.995 109.832 108.800 0.061 0.000 2.631 25 G HA2 -0.055 3.873 3.960 -0.054 0.000 0.271 25 G HA3 -0.055 3.873 3.960 -0.054 0.000 0.271 25 G C 0.566 175.498 174.900 0.052 0.000 1.302 25 G CA -0.329 44.804 45.100 0.056 0.000 1.002 25 G HN 0.117 nan 8.290 nan 0.000 0.519 26 E N -0.586 119.646 120.200 0.054 0.000 2.385 26 E HA -0.024 4.293 4.350 -0.054 0.000 0.194 26 E C 1.322 177.969 176.600 0.077 0.000 1.013 26 E CA 0.358 56.791 56.400 0.055 0.000 0.866 26 E CB 0.313 30.042 29.700 0.048 0.000 0.832 26 E HN 0.644 nan 8.360 nan 0.000 0.500 27 R N 0.673 121.229 120.500 0.094 0.000 2.782 27 R HA 0.254 4.562 4.340 -0.054 0.000 0.293 27 R C -0.144 176.251 176.300 0.158 0.000 1.333 27 R CA -0.390 55.791 56.100 0.135 0.000 1.479 27 R CB 0.386 30.763 30.300 0.127 0.000 1.306 27 R HN -0.230 nan 8.270 nan 0.000 0.654 28 Q N 0.801 120.685 119.800 0.139 0.000 2.221 28 Q HA 0.435 4.743 4.340 -0.054 0.000 0.242 28 Q C -0.489 175.609 176.000 0.164 0.000 0.940 28 Q CA -0.299 55.589 55.803 0.141 0.000 0.896 28 Q CB 2.192 30.989 28.738 0.098 0.000 1.226 28 Q HN 0.373 nan 8.270 nan 0.000 0.463 29 S N 1.643 117.435 115.700 0.152 0.000 2.599 29 S HA 0.659 5.097 4.470 -0.054 0.000 0.294 29 S C -2.388 172.193 174.600 -0.031 0.000 1.094 29 S CA -1.105 57.127 58.200 0.054 0.000 0.931 29 S CB 2.156 65.396 63.200 0.065 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.509 nan 4.420 nan 0.000 0.282 30 P C -0.981 176.127 177.300 -0.320 0.000 1.287 30 P CA -0.414 62.337 63.100 -0.582 0.000 0.792 30 P CB 0.575 31.777 31.700 -0.830 0.000 1.163 31 V N -4.449 115.253 119.914 -0.354 0.000 3.159 31 V HA 0.554 4.642 4.120 -0.054 0.000 0.308 31 V C -0.932 175.067 176.094 -0.158 0.000 1.190 31 V CA -1.101 61.062 62.300 -0.228 0.000 1.037 31 V CB 1.481 33.093 31.823 -0.351 0.000 1.060 31 V HN 0.452 nan 8.190 nan 0.000 0.437 32 D N 0.829 121.144 120.400 -0.142 0.000 2.264 32 D HA 0.456 5.063 4.640 -0.054 0.000 0.250 32 D C -0.353 175.838 176.300 -0.183 0.000 1.113 32 D CA -0.236 53.692 54.000 -0.120 0.000 0.871 32 D CB 1.026 41.767 40.800 -0.100 0.000 1.167 32 D HN 0.653 nan 8.370 nan 0.000 0.447 33 I N 3.627 124.065 120.570 -0.219 0.000 2.281 33 I HA 0.106 4.244 4.170 -0.054 0.000 0.293 33 I C 0.163 176.070 176.117 -0.351 0.000 1.085 33 I CA -0.426 60.646 61.300 -0.380 0.000 1.257 33 I CB 0.765 38.380 38.000 -0.641 0.000 1.430 33 I HN 0.375 nan 8.210 nan 0.000 0.489 34 D N 5.882 126.130 120.400 -0.254 0.000 2.422 34 D HA 0.023 4.630 4.640 -0.054 0.000 0.227 34 D C 1.428 177.626 176.300 -0.170 0.000 1.190 34 D CA -0.151 53.755 54.000 -0.155 0.000 0.905 34 D CB 1.172 41.927 40.800 -0.074 0.000 1.034 34 D HN 0.639 nan 8.370 nan 0.000 0.507 35 T N 1.063 115.478 114.554 -0.230 0.000 2.977 35 T HA -0.172 4.145 4.350 -0.054 0.000 0.271 35 T C 1.239 175.786 174.700 -0.256 0.000 1.105 35 T CA 1.137 63.087 62.100 -0.249 0.000 1.116 35 T CB -0.342 68.391 68.868 -0.225 0.000 0.878 35 T HN 0.476 nan 8.240 nan 0.000 0.509 36 H N 0.925 119.996 119.070 0.002 0.000 2.563 36 H HA 0.200 4.723 4.556 -0.054 0.000 0.264 36 H C 2.389 177.718 175.328 0.001 0.000 0.957 36 H CA 1.239 57.293 56.048 0.011 0.000 1.173 36 H CB 0.292 30.056 29.762 0.004 0.000 1.420 36 H HN 0.605 nan 8.280 nan 0.000 0.551 37 T N -2.489 112.105 114.554 0.065 0.000 3.001 37 T HA 0.411 4.728 4.350 -0.054 0.000 0.251 37 T C 1.137 175.846 174.700 0.014 0.000 1.040 37 T CA -0.005 62.116 62.100 0.035 0.000 0.985 37 T CB 0.054 68.931 68.868 0.015 0.000 1.011 37 T HN 0.269 nan 8.240 nan 0.000 0.509 38 A N 1.607 124.425 122.820 -0.004 0.000 2.462 38 A HA 0.505 4.793 4.320 -0.054 0.000 0.243 38 A C 0.220 177.832 177.584 0.047 0.000 1.076 38 A CA -0.423 51.626 52.037 0.020 0.000 0.773 38 A CB 0.208 19.228 19.000 0.032 0.000 1.010 38 A HN 0.483 nan 8.150 nan 0.000 0.493 39 K N 1.770 122.203 120.400 0.054 0.000 2.235 39 K HA 0.327 4.615 4.320 -0.054 0.000 0.266 39 K C -1.162 175.465 176.600 0.045 0.000 0.980 39 K CA -0.558 55.758 56.287 0.047 0.000 0.849 39 K CB 0.688 33.205 32.500 0.029 0.000 1.098 39 K HN 0.674 nan 8.250 nan 0.000 0.445 40 Y N 3.641 123.891 120.300 -0.084 0.000 2.465 40 Y HA 0.078 4.595 4.550 -0.054 0.000 0.331 40 Y C -0.610 175.243 175.900 -0.079 0.000 1.102 40 Y CA -0.091 57.930 58.100 -0.131 0.000 1.358 40 Y CB 0.624 39.001 38.460 -0.139 0.000 1.213 40 Y HN 0.542 nan 8.280 nan 0.000 0.525 41 D N 8.646 128.671 120.400 -0.626 0.000 2.461 41 D HA 0.301 4.908 4.640 -0.054 0.000 0.240 41 D C -2.265 173.576 176.300 -0.766 0.000 1.094 41 D CA -2.320 51.346 54.000 -0.556 0.000 0.868 41 D CB 1.933 42.593 40.800 -0.233 0.000 1.062 41 D HN 0.355 nan 8.370 nan 0.000 0.530 42 P HA -0.072 nan 4.420 nan 0.000 0.228 42 P C 1.203 178.371 177.300 -0.219 0.000 1.151 42 P CA 0.534 63.334 63.100 -0.500 0.000 0.770 42 P CB 0.424 31.957 31.700 -0.278 0.000 0.786 43 S N -1.170 114.413 115.700 -0.195 0.000 2.461 43 S HA 0.027 4.465 4.470 -0.054 0.000 0.228 43 S C 0.776 175.341 174.600 -0.059 0.000 1.005 43 S CA 0.032 58.175 58.200 -0.096 0.000 0.942 43 S CB -0.781 62.374 63.200 -0.075 0.000 0.776 43 S HN -0.001 nan 8.310 nan 0.000 0.514 44 L N 2.890 124.068 121.223 -0.074 0.000 2.462 44 L HA 0.182 4.489 4.340 -0.054 0.000 0.272 44 L C 0.337 177.229 176.870 0.036 0.000 1.166 44 L CA -0.014 54.830 54.840 0.008 0.000 0.880 44 L CB 0.525 42.587 42.059 0.004 0.000 1.142 44 L HN 0.160 nan 8.230 nan 0.000 0.473 45 K N 4.171 124.615 120.400 0.073 0.000 2.090 45 K HA 0.395 4.682 4.320 -0.054 0.000 0.250 45 K C -2.308 174.364 176.600 0.120 0.000 1.004 45 K CA -1.710 54.615 56.287 0.063 0.000 0.919 45 K CB 0.331 32.850 32.500 0.032 0.000 1.045 45 K HN 0.272 nan 8.250 nan 0.000 0.471 46 P HA 0.064 nan 4.420 nan 0.000 0.271 46 P C -0.547 176.791 177.300 0.064 0.000 1.218 46 P CA -0.153 63.010 63.100 0.105 0.000 0.780 46 P CB 0.476 32.202 31.700 0.043 0.000 0.901 47 L N 1.234 122.493 121.223 0.059 0.000 2.467 47 L HA 0.213 4.521 4.340 -0.054 0.000 0.270 47 L C 0.852 177.657 176.870 -0.109 0.000 1.205 47 L CA 0.445 55.225 54.840 -0.100 0.000 0.828 47 L CB 0.425 42.373 42.059 -0.185 0.000 1.101 47 L HN 0.361 nan 8.230 nan 0.000 0.479 48 S N 2.071 117.679 115.700 -0.153 0.000 2.718 48 S HA 0.480 4.917 4.470 -0.054 0.000 0.294 48 S C -0.793 173.678 174.600 -0.215 0.000 1.157 48 S CA -0.646 57.465 58.200 -0.147 0.000 1.121 48 S CB 0.774 63.910 63.200 -0.107 0.000 1.015 48 S HN 0.266 nan 8.310 nan 0.000 0.479 49 V N 4.936 124.688 119.914 -0.270 0.000 2.328 49 V HA 0.470 4.558 4.120 -0.054 0.000 0.278 49 V C -0.062 175.801 176.094 -0.384 0.000 1.021 49 V CA -0.546 61.483 62.300 -0.452 0.000 0.838 49 V CB 1.401 32.859 31.823 -0.609 0.000 0.999 49 V HN 0.852 nan 8.190 nan 0.000 0.447 50 S N 5.111 120.642 115.700 -0.282 0.000 2.516 50 S HA 0.448 4.886 4.470 -0.054 0.000 0.268 50 S C -0.293 174.368 174.600 0.102 0.000 1.251 50 S CA -0.375 57.769 58.200 -0.093 0.000 1.153 50 S CB 0.141 63.319 63.200 -0.036 0.000 1.009 50 S HN 0.657 nan 8.310 nan 0.000 0.479 51 Y N 1.575 121.858 120.300 -0.028 0.000 2.531 51 Y HA 0.118 4.637 4.550 -0.051 0.000 0.249 51 Y C 1.790 177.687 175.900 -0.006 0.000 1.168 51 Y CA -1.500 56.586 58.100 -0.023 0.000 1.226 51 Y CB -0.307 38.133 38.460 -0.032 0.000 1.177 51 Y HN 0.566 nan 8.280 nan 0.000 0.527 52 D N -0.561 119.918 120.400 0.133 0.000 2.221 52 D HA -0.181 4.426 4.640 -0.054 0.000 0.204 52 D C 0.859 177.200 176.300 0.069 0.000 0.982 52 D CA 1.097 55.142 54.000 0.076 0.000 0.857 52 D CB 0.084 40.908 40.800 0.040 0.000 0.934 52 D HN 0.268 nan 8.370 nan 0.000 0.475 53 Q N 0.196 120.044 119.800 0.079 0.000 2.188 53 Q HA 0.360 4.667 4.340 -0.054 0.000 0.212 53 Q C 0.168 176.222 176.000 0.090 0.000 0.846 53 Q CA -0.258 55.587 55.803 0.069 0.000 0.989 53 Q CB 1.007 29.778 28.738 0.054 0.000 1.114 53 Q HN 0.316 nan 8.270 nan 0.000 0.488 54 A N 1.083 123.969 122.820 0.109 0.000 2.531 54 A HA 0.221 4.509 4.320 -0.054 0.000 0.236 54 A C 0.080 177.797 177.584 0.220 0.000 1.062 54 A CA 0.646 52.779 52.037 0.160 0.000 0.760 54 A CB 0.242 19.317 19.000 0.124 0.000 0.995 54 A HN 0.090 nan 8.150 nan 0.000 0.501 55 T N 2.482 117.216 114.554 0.299 0.000 3.009 55 T HA 0.424 4.742 4.350 -0.054 0.000 0.346 55 T C 0.138 174.898 174.700 0.101 0.000 1.092 55 T CA -0.046 62.158 62.100 0.172 0.000 1.080 55 T CB 0.430 69.362 68.868 0.108 0.000 1.037 55 T HN 0.948 nan 8.240 nan 0.000 0.487 56 S N 3.153 118.777 115.700 -0.126 0.000 2.592 56 S HA 0.519 4.956 4.470 -0.054 0.000 0.271 56 S C 0.883 175.321 174.600 -0.269 0.000 1.326 56 S CA -0.767 57.069 58.200 -0.606 0.000 1.024 56 S CB 0.944 63.815 63.200 -0.548 0.000 0.921 56 S HN 0.570 nan 8.310 nan 0.000 0.527 57 L N 0.454 121.522 121.223 -0.258 0.000 2.588 57 L HA 0.492 4.800 4.340 -0.054 0.000 0.194 57 L C 1.199 178.035 176.870 -0.057 0.000 1.070 57 L CA -0.032 54.742 54.840 -0.109 0.000 0.852 57 L CB 0.134 42.150 42.059 -0.072 0.000 1.199 57 L HN 0.737 nan 8.230 nan 0.000 0.486 58 R N -0.079 120.378 120.500 -0.070 0.000 2.734 58 R HA 0.535 4.843 4.340 -0.054 0.000 0.271 58 R C -2.068 174.178 176.300 -0.090 0.000 1.021 58 R CA -0.598 55.486 56.100 -0.027 0.000 0.893 58 R CB 2.751 33.026 30.300 -0.042 0.000 1.244 58 R HN 0.015 nan 8.270 nan 0.000 0.464 59 I N 4.473 124.965 120.570 -0.131 0.000 2.509 59 I HA 0.497 4.635 4.170 -0.054 0.000 0.293 59 I C -1.477 174.542 176.117 -0.162 0.000 1.020 59 I CA -0.977 60.167 61.300 -0.260 0.000 1.088 59 I CB 1.583 39.224 38.000 -0.598 0.000 1.267 59 I HN 0.646 nan 8.210 nan 0.000 0.430 60 L N 4.770 125.934 121.223 -0.100 0.000 2.424 60 L HA 0.659 4.966 4.340 -0.054 0.000 0.258 60 L C -1.535 175.339 176.870 0.007 0.000 0.995 60 L CA -0.852 53.955 54.840 -0.055 0.000 0.821 60 L CB 1.907 43.938 42.059 -0.045 0.000 1.383 60 L HN 0.517 nan 8.230 nan 0.000 0.410 61 N N 1.927 120.627 118.700 -0.000 0.000 2.609 61 N HA 0.176 4.884 4.740 -0.054 0.000 0.234 61 N C -0.205 175.307 175.510 0.003 0.000 1.001 61 N CA -0.471 52.602 53.050 0.038 0.000 0.926 61 N CB 0.705 39.203 38.487 0.018 0.000 1.130 61 N HN 0.856 nan 8.380 nan 0.000 0.510 62 N N 3.016 121.721 118.700 0.009 0.000 2.370 62 N HA 0.097 4.805 4.740 -0.054 0.000 0.198 62 N C 1.042 176.436 175.510 -0.193 0.000 1.156 62 N CA 0.527 53.552 53.050 -0.041 0.000 0.839 62 N CB -0.254 38.249 38.487 0.027 0.000 0.989 62 N HN 0.635 nan 8.380 nan 0.000 0.468 63 G N -0.557 108.152 108.800 -0.152 0.000 2.176 63 G HA2 -0.327 3.601 3.960 -0.054 0.000 0.253 63 G HA3 -0.327 3.601 3.960 -0.054 0.000 0.253 63 G C 0.536 175.279 174.900 -0.262 0.000 0.979 63 G CA 0.677 45.630 45.100 -0.245 0.000 0.641 63 G HN 0.640 nan 8.290 nan 0.000 0.530 64 H N -0.617 118.535 119.070 0.137 0.000 3.266 64 H HA 0.656 5.215 4.556 0.006 0.000 0.246 64 H C 1.087 176.546 175.328 0.217 0.000 0.998 64 H CA 0.808 57.000 56.048 0.241 0.000 1.152 64 H CB 1.041 30.865 29.762 0.105 0.000 1.466 64 H HN 1.051 nan 8.280 nan 0.000 0.481 65 A N 0.483 123.426 122.820 0.205 0.000 2.457 65 A HA 0.458 4.745 4.320 -0.054 0.000 0.305 65 A C -1.899 175.796 177.584 0.185 0.000 1.110 65 A CA -0.798 51.308 52.037 0.116 0.000 0.616 65 A CB 0.259 19.235 19.000 -0.039 0.000 1.371 65 A HN 0.171 nan 8.150 nan 0.000 0.525 66 F N -0.355 119.699 119.950 0.174 0.000 2.508 66 F HA 0.873 5.355 4.527 -0.075 0.000 0.325 66 F C -0.949 174.872 175.800 0.036 0.000 1.090 66 F CA -1.153 56.865 58.000 0.030 0.000 0.945 66 F CB 1.033 39.983 39.000 -0.082 0.000 1.156 66 F HN 0.451 nan 8.300 nan 0.000 0.463 67 L N 3.623 124.911 121.223 0.108 0.000 2.342 67 L HA 0.741 5.048 4.340 -0.054 0.000 0.271 67 L C -0.961 175.818 176.870 -0.150 0.000 1.008 67 L CA -1.445 53.377 54.840 -0.029 0.000 0.818 67 L CB 2.066 44.105 42.059 -0.033 0.000 1.296 67 L HN 0.536 nan 8.230 nan 0.000 0.427 68 V N 1.741 121.406 119.914 -0.416 0.000 2.326 68 V HA 0.259 4.346 4.120 -0.054 0.000 0.281 68 V C -0.125 175.732 176.094 -0.393 0.000 1.015 68 V CA -0.562 61.400 62.300 -0.563 0.000 0.823 68 V CB 1.276 32.454 31.823 -1.076 0.000 1.009 68 V HN 0.725 nan 8.190 nan 0.000 0.436 69 E N 3.826 123.867 120.200 -0.265 0.000 2.313 69 E HA 0.586 4.903 4.350 -0.054 0.000 0.272 69 E C -1.244 175.221 176.600 -0.226 0.000 1.038 69 E CA -0.272 56.058 56.400 -0.116 0.000 0.863 69 E CB 1.543 31.193 29.700 -0.083 0.000 1.060 69 E HN 0.475 nan 8.360 nan 0.000 0.402 70 F N 0.482 120.417 119.950 -0.025 0.000 2.598 70 F HA 0.169 4.664 4.527 -0.054 0.000 0.327 70 F C 0.214 176.031 175.800 0.029 0.000 1.057 70 F CA -1.105 56.902 58.000 0.011 0.000 0.957 70 F CB 1.216 40.218 39.000 0.004 0.000 1.278 70 F HN 0.295 nan 8.300 nan 0.000 0.484 71 D N 1.284 121.817 120.400 0.222 0.000 2.336 71 D HA 0.098 4.706 4.640 -0.054 0.000 0.249 71 D C -0.233 176.178 176.300 0.186 0.000 1.213 71 D CA -0.212 53.882 54.000 0.157 0.000 0.870 71 D CB 0.387 41.254 40.800 0.111 0.000 1.076 71 D HN 0.510 nan 8.370 nan 0.000 0.483 72 D N 1.372 121.896 120.400 0.208 0.000 2.755 72 D HA -0.027 4.581 4.640 -0.054 0.000 0.257 72 D C 0.640 177.099 176.300 0.266 0.000 1.291 72 D CA -0.266 53.883 54.000 0.248 0.000 0.836 72 D CB -0.294 40.769 40.800 0.438 0.000 1.059 72 D HN 0.203 nan 8.370 nan 0.000 0.486 73 S N -1.072 114.735 115.700 0.178 0.000 2.528 73 S HA 0.064 4.502 4.470 -0.054 0.000 0.219 73 S C 0.683 175.353 174.600 0.116 0.000 0.985 73 S CA 0.006 58.300 58.200 0.156 0.000 0.914 73 S CB 0.045 63.310 63.200 0.110 0.000 0.776 73 S HN 0.312 nan 8.310 nan 0.000 0.526 74 Q N -0.092 119.760 119.800 0.086 0.000 2.565 74 Q HA 0.338 4.646 4.340 -0.054 0.000 0.294 74 Q C -1.813 174.193 176.000 0.011 0.000 1.005 74 Q CA -0.934 54.896 55.803 0.045 0.000 0.771 74 Q CB 0.951 29.714 28.738 0.042 0.000 1.486 74 Q HN 0.062 nan 8.270 nan 0.000 0.422 75 D N 1.642 122.034 120.400 -0.014 0.000 2.671 75 D HA 0.056 4.664 4.640 -0.054 0.000 0.228 75 D C 0.197 176.498 176.300 0.002 0.000 1.102 75 D CA 0.429 54.408 54.000 -0.034 0.000 1.044 75 D CB 0.418 41.191 40.800 -0.045 0.000 1.113 75 D HN 0.314 nan 8.370 nan 0.000 0.480 76 K N 0.274 120.687 120.400 0.021 0.000 2.099 76 K HA 0.122 4.410 4.320 -0.054 0.000 0.203 76 K C 0.819 177.457 176.600 0.063 0.000 1.047 76 K CA 0.478 56.792 56.287 0.046 0.000 0.963 76 K CB 0.560 33.099 32.500 0.066 0.000 0.759 76 K HN 0.101 nan 8.250 nan 0.000 0.451 77 A N 1.854 124.705 122.820 0.053 0.000 2.363 77 A HA 0.477 4.764 4.320 -0.054 0.000 0.296 77 A C -0.529 177.146 177.584 0.151 0.000 1.237 77 A CA -0.698 51.406 52.037 0.112 0.000 0.773 77 A CB 0.703 19.637 19.000 -0.111 0.000 1.153 77 A HN 0.033 nan 8.150 nan 0.000 0.473 78 V N 0.440 120.468 119.914 0.191 0.000 3.074 78 V HA 0.918 5.006 4.120 -0.054 0.000 0.314 78 V C -1.044 175.089 176.094 0.065 0.000 1.117 78 V CA -1.060 61.315 62.300 0.125 0.000 1.014 78 V CB 1.765 33.595 31.823 0.012 0.000 1.057 78 V HN 0.920 nan 8.190 nan 0.000 0.438 79 L N 2.281 123.486 121.223 -0.030 0.000 2.362 79 L HA 0.829 5.136 4.340 -0.054 0.000 0.275 79 L C -0.337 176.442 176.870 -0.151 0.000 0.998 79 L CA 0.006 54.709 54.840 -0.229 0.000 0.820 79 L CB 1.442 43.140 42.059 -0.602 0.000 1.270 79 L HN 0.974 nan 8.230 nan 0.000 0.415 80 K N 2.748 123.051 120.400 -0.163 0.000 2.469 80 K HA 0.869 5.157 4.320 -0.054 0.000 0.268 80 K C -0.336 176.184 176.600 -0.133 0.000 1.027 80 K CA -0.641 55.584 56.287 -0.103 0.000 0.893 80 K CB 1.747 34.211 32.500 -0.061 0.000 1.460 80 K HN 0.899 nan 8.250 nan 0.000 0.449 81 G N -0.014 108.732 108.800 -0.090 0.000 2.593 81 G HA2 0.081 4.009 3.960 -0.054 0.000 0.237 81 G HA3 0.081 4.009 3.960 -0.054 0.000 0.237 81 G C 0.478 175.315 174.900 -0.105 0.000 1.312 81 G CA 0.050 45.104 45.100 -0.077 0.000 0.896 81 G HN 1.342 nan 8.290 nan 0.000 0.574 82 G N -0.774 107.994 108.800 -0.054 0.000 2.611 82 G HA2 -0.046 3.882 3.960 -0.054 0.000 0.301 82 G HA3 -0.046 3.882 3.960 -0.054 0.000 0.301 82 G C -0.389 174.514 174.900 0.005 0.000 1.233 82 G CA 1.685 46.769 45.100 -0.026 0.000 0.993 82 G HN 1.598 nan 8.290 nan 0.000 0.553 83 P HA 0.268 nan 4.420 nan 0.000 0.255 83 P C 0.676 177.946 177.300 -0.049 0.000 1.248 83 P CA 0.157 63.255 63.100 -0.004 0.000 0.807 83 P CB 0.022 31.740 31.700 0.030 0.000 1.150 84 L N 0.668 121.827 121.223 -0.108 0.000 2.395 84 L HA 0.338 4.645 4.340 -0.054 0.000 0.269 84 L C 0.345 177.227 176.870 0.020 0.000 1.133 84 L CA -0.099 54.690 54.840 -0.085 0.000 0.812 84 L CB 0.443 42.360 42.059 -0.237 0.000 1.125 84 L HN -0.220 nan 8.230 nan 0.000 0.452 85 D N 2.935 123.397 120.400 0.103 0.000 2.438 85 D HA 0.534 5.141 4.640 -0.054 0.000 0.257 85 D C 0.280 176.632 176.300 0.086 0.000 1.148 85 D CA 0.190 54.234 54.000 0.074 0.000 0.902 85 D CB 1.720 42.549 40.800 0.049 0.000 1.062 85 D HN 0.796 nan 8.370 nan 0.000 0.518 86 G N 1.195 110.032 108.800 0.062 0.000 2.331 86 G HA2 -0.059 3.868 3.960 -0.054 0.000 0.479 86 G HA3 -0.059 3.868 3.960 -0.054 0.000 0.479 86 G C -0.867 174.062 174.900 0.048 0.000 1.262 86 G CA -0.924 44.177 45.100 0.002 0.000 1.029 86 G HN 0.220 nan 8.290 nan 0.000 0.487 87 T N 0.663 115.175 114.554 -0.069 0.000 2.797 87 T HA 0.647 4.964 4.350 -0.054 0.000 0.279 87 T C -1.305 173.302 174.700 -0.155 0.000 0.991 87 T CA -0.028 62.046 62.100 -0.044 0.000 0.979 87 T CB 1.203 70.010 68.868 -0.100 0.000 0.943 87 T HN 0.467 nan 8.240 nan 0.000 0.444 88 Y N 1.814 122.013 120.300 -0.169 0.000 2.341 88 Y HA 0.471 4.987 4.550 -0.055 0.000 0.338 88 Y C 0.790 176.583 175.900 -0.179 0.000 0.965 88 Y CA -1.111 56.883 58.100 -0.177 0.000 1.108 88 Y CB 1.207 39.599 38.460 -0.113 0.000 1.180 88 Y HN 0.350 nan 8.280 nan 0.000 0.458 89 R N 2.666 122.972 120.500 -0.323 0.000 2.297 89 R HA 0.374 4.682 4.340 -0.054 0.000 0.308 89 R C -0.897 175.311 176.300 -0.155 0.000 1.029 89 R CA -1.105 54.796 56.100 -0.332 0.000 0.929 89 R CB 1.155 31.025 30.300 -0.716 0.000 1.046 89 R HN 0.538 nan 8.270 nan 0.000 0.461 90 L N 4.249 125.434 121.223 -0.063 0.000 2.410 90 L HA 0.099 4.407 4.340 -0.054 0.000 0.273 90 L C 0.512 177.302 176.870 -0.133 0.000 1.144 90 L CA 0.816 55.468 54.840 -0.313 0.000 0.863 90 L CB 0.537 42.268 42.059 -0.547 0.000 1.140 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.436 122.987 120.570 -0.031 0.000 3.971 91 I HA 0.197 4.335 4.170 -0.054 0.000 0.303 91 I C -0.347 175.844 176.117 0.123 0.000 1.233 91 I CA 0.043 61.422 61.300 0.130 0.000 1.346 91 I CB 0.297 38.409 38.000 0.187 0.000 1.273 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.530 120.368 119.800 0.063 0.000 2.702 92 Q HA 0.401 4.709 4.340 -0.054 0.000 0.289 92 Q C -1.307 174.787 176.000 0.156 0.000 0.923 92 Q CA -0.803 55.080 55.803 0.132 0.000 0.787 92 Q CB 1.441 30.200 28.738 0.036 0.000 1.476 92 Q HN 0.156 nan 8.270 nan 0.000 0.402 93 F N -1.156 118.882 119.950 0.147 0.000 2.599 93 F HA 0.919 5.418 4.527 -0.047 0.000 0.311 93 F C -1.008 174.785 175.800 -0.011 0.000 1.076 93 F CA -0.586 57.410 58.000 -0.007 0.000 0.937 93 F CB 1.913 40.873 39.000 -0.066 0.000 1.282 93 F HN 0.896 nan 8.300 nan 0.000 0.460 94 H N -0.420 118.736 119.070 0.144 0.000 2.933 94 H HA 0.643 5.170 4.556 -0.049 0.000 0.310 94 H C -2.281 172.878 175.328 -0.282 0.000 1.351 94 H CA -1.146 54.840 56.048 -0.103 0.000 1.137 94 H CB 1.751 31.445 29.762 -0.112 0.000 1.853 94 H HN 0.654 nan 8.280 nan 0.000 0.539 95 F N -0.130 119.727 119.950 -0.155 0.000 2.611 95 F HA 0.487 4.977 4.527 -0.061 0.000 0.324 95 F C 0.130 175.927 175.800 -0.005 0.000 1.061 95 F CA -0.648 57.361 58.000 0.015 0.000 0.954 95 F CB 1.934 41.055 39.000 0.201 0.000 1.301 95 F HN 0.420 nan 8.300 nan 0.000 0.482 96 H N 0.181 119.556 119.070 0.509 0.000 2.589 96 H HA 0.369 4.896 4.556 -0.049 0.000 0.351 96 H C -1.510 174.115 175.328 0.495 0.000 1.074 96 H CA -0.937 55.301 56.048 0.317 0.000 1.203 96 H CB 2.106 32.012 29.762 0.241 0.000 1.558 96 H HN 0.821 nan 8.280 nan 0.000 0.522 97 W N 1.587 123.126 121.300 0.399 0.000 3.047 97 W HA 0.699 5.316 4.660 -0.072 0.000 0.341 97 W C -0.720 175.998 176.519 0.332 0.000 1.225 97 W CA -1.327 56.214 57.345 0.327 0.000 1.150 97 W CB 0.570 30.244 29.460 0.357 0.000 1.470 97 W HN 0.685 nan 8.180 nan 0.000 0.578 98 G N -0.234 108.836 108.800 0.451 0.000 2.705 98 G HA2 0.424 4.352 3.960 -0.054 0.000 0.299 98 G HA3 0.424 4.352 3.960 -0.054 0.000 0.299 98 G C 0.204 175.328 174.900 0.374 0.000 1.315 98 G CA -0.420 44.904 45.100 0.373 0.000 1.045 98 G HN 0.899 nan 8.290 nan 0.000 0.517 99 S N -1.553 114.324 115.700 0.296 0.000 2.501 99 S HA 0.312 4.750 4.470 -0.054 0.000 0.220 99 S C 0.633 175.338 174.600 0.175 0.000 0.997 99 S CA 0.021 58.361 58.200 0.233 0.000 0.919 99 S CB -0.263 63.056 63.200 0.197 0.000 0.778 99 S HN 0.304 nan 8.310 nan 0.000 0.523 100 L N 0.758 122.076 121.223 0.158 0.000 2.376 100 L HA 0.484 4.792 4.340 -0.054 0.000 0.258 100 L C -0.154 176.765 176.870 0.082 0.000 1.013 100 L CA -0.922 53.979 54.840 0.101 0.000 0.822 100 L CB 1.591 43.699 42.059 0.082 0.000 1.388 100 L HN -0.168 nan 8.230 nan 0.000 0.413 101 D N 1.153 121.582 120.400 0.049 0.000 2.310 101 D HA -0.077 4.530 4.640 -0.054 0.000 0.212 101 D C 1.658 177.959 176.300 0.003 0.000 0.965 101 D CA 1.145 55.163 54.000 0.031 0.000 0.879 101 D CB 0.109 40.917 40.800 0.014 0.000 0.921 101 D HN 0.829 nan 8.370 nan 0.000 0.510 102 G N 0.081 108.876 108.800 -0.008 0.000 2.920 102 G HA2 -0.022 3.906 3.960 -0.054 0.000 0.208 102 G HA3 -0.022 3.906 3.960 -0.054 0.000 0.208 102 G C 0.531 175.375 174.900 -0.094 0.000 1.159 102 G CA 0.014 45.083 45.100 -0.051 0.000 0.784 102 G HN 0.368 nan 8.290 nan 0.000 0.535 103 Q N -3.493 116.255 119.800 -0.087 0.000 2.590 103 Q HA 0.609 4.917 4.340 -0.054 0.000 0.295 103 Q C 0.111 175.963 176.000 -0.247 0.000 0.973 103 Q CA -0.535 55.121 55.803 -0.244 0.000 0.768 103 Q CB 1.496 30.118 28.738 -0.194 0.000 1.479 103 Q HN 0.367 nan 8.270 nan 0.000 0.419 104 G N 0.468 108.882 108.800 -0.644 0.000 3.211 104 G HA2 -0.167 3.761 3.960 -0.054 0.000 0.202 104 G HA3 -0.167 3.761 3.960 -0.054 0.000 0.202 104 G C 0.083 174.839 174.900 -0.240 0.000 1.035 104 G CA 0.076 44.957 45.100 -0.364 0.000 0.846 104 G HN 1.125 nan 8.290 nan 0.000 0.464 105 S N 0.480 116.091 115.700 -0.149 0.000 2.603 105 S HA 0.604 5.041 4.470 -0.054 0.000 0.268 105 S C 0.835 175.450 174.600 0.025 0.000 1.317 105 S CA 0.600 58.874 58.200 0.124 0.000 1.012 105 S CB 2.055 65.474 63.200 0.365 0.000 0.926 105 S HN 0.370 nan 8.310 nan 0.000 0.539 106 E N 0.553 120.867 120.200 0.190 0.000 2.079 106 E HA 0.044 4.362 4.350 -0.054 0.000 0.191 106 E C -0.090 176.528 176.600 0.031 0.000 0.961 106 E CA 0.472 56.942 56.400 0.116 0.000 0.823 106 E CB -0.166 29.564 29.700 0.050 0.000 0.789 106 E HN 0.763 nan 8.360 nan 0.000 0.459 107 H N 0.593 119.787 119.070 0.206 0.000 2.607 107 H HA 0.164 4.687 4.556 -0.055 0.000 0.367 107 H C 0.103 175.574 175.328 0.239 0.000 1.181 107 H CA 0.415 56.579 56.048 0.193 0.000 1.402 107 H CB 1.020 30.939 29.762 0.262 0.000 1.474 107 H HN 0.020 nan 8.280 nan 0.000 0.596 108 T N -1.286 113.380 114.554 0.186 0.000 2.906 108 T HA 0.614 4.932 4.350 -0.054 0.000 0.295 108 T C -0.950 173.722 174.700 -0.048 0.000 1.075 108 T CA -1.004 61.100 62.100 0.006 0.000 1.005 108 T CB 1.194 70.021 68.868 -0.068 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.393 122.225 119.914 -0.136 0.000 2.376 109 V HA 0.366 4.453 4.120 -0.054 0.000 0.287 109 V C -0.506 175.504 176.094 -0.141 0.000 1.015 109 V CA -0.611 61.590 62.300 -0.165 0.000 0.834 109 V CB 0.757 32.527 31.823 -0.089 0.000 1.001 109 V HN 1.123 nan 8.190 nan 0.000 0.428 110 D N 4.872 125.189 120.400 -0.138 0.000 2.708 110 D HA -0.172 4.436 4.640 -0.054 0.000 0.236 110 D C 1.039 177.290 176.300 -0.083 0.000 1.146 110 D CA 0.894 54.845 54.000 -0.082 0.000 0.662 110 D CB -0.417 40.360 40.800 -0.038 0.000 1.059 110 D HN 0.816 nan 8.370 nan 0.000 0.428 111 K N -2.680 117.661 120.400 -0.097 0.000 3.547 111 K HA -0.266 4.022 4.320 -0.054 0.000 0.309 111 K C 0.555 177.075 176.600 -0.134 0.000 1.324 111 K CA 1.368 57.597 56.287 -0.096 0.000 0.988 111 K CB -1.401 31.057 32.500 -0.070 0.000 1.261 111 K HN 0.611 nan 8.250 nan 0.000 0.444 112 K N 2.334 122.627 120.400 -0.178 0.000 2.339 112 K HA 0.154 4.442 4.320 -0.054 0.000 0.286 112 K C -0.413 175.971 176.600 -0.359 0.000 1.050 112 K CA -0.004 56.115 56.287 -0.280 0.000 0.956 112 K CB 0.571 32.865 32.500 -0.343 0.000 0.990 112 K HN -0.023 nan 8.250 nan 0.000 0.475 113 K N 3.310 123.491 120.400 -0.364 0.000 2.138 113 K HA 0.225 4.513 4.320 -0.054 0.000 0.263 113 K C -0.979 175.363 176.600 -0.430 0.000 0.965 113 K CA -0.681 55.407 56.287 -0.333 0.000 0.868 113 K CB 1.013 33.335 32.500 -0.297 0.000 1.083 113 K HN 0.397 nan 8.250 nan 0.000 0.443 114 Y N -0.282 119.905 120.300 -0.188 0.000 2.519 114 Y HA 0.238 4.755 4.550 -0.055 0.000 0.324 114 Y C 1.295 177.175 175.900 -0.033 0.000 1.214 114 Y CA -0.318 57.726 58.100 -0.093 0.000 1.260 114 Y CB 1.311 39.749 38.460 -0.037 0.000 1.311 114 Y HN 0.742 nan 8.280 nan 0.000 0.505 115 A N 0.861 123.802 122.820 0.203 0.000 2.015 115 A HA 0.362 4.649 4.320 -0.054 0.000 0.219 115 A C 0.749 178.467 177.584 0.223 0.000 1.163 115 A CA 1.660 53.785 52.037 0.146 0.000 0.646 115 A CB -0.524 18.544 19.000 0.113 0.000 0.806 115 A HN 0.769 nan 8.150 nan 0.000 0.448 116 A N -1.805 121.198 122.820 0.305 0.000 2.540 116 A HA 0.658 4.946 4.320 -0.054 0.000 0.291 116 A C -1.061 176.783 177.584 0.432 0.000 1.083 116 A CA -0.244 52.040 52.037 0.411 0.000 0.650 116 A CB 0.674 19.959 19.000 0.476 0.000 1.292 116 A HN 0.211 nan 8.150 nan 0.000 0.435 117 E N -0.074 120.394 120.200 0.446 0.000 2.290 117 E HA 0.519 4.837 4.350 -0.054 0.000 0.274 117 E C -2.010 174.679 176.600 0.149 0.000 0.889 117 E CA -0.645 55.928 56.400 0.288 0.000 0.760 117 E CB 1.823 31.668 29.700 0.241 0.000 1.206 117 E HN 0.764 nan 8.360 nan 0.000 0.419 118 L N 4.451 125.684 121.223 0.016 0.000 2.309 118 L HA 0.444 4.752 4.340 -0.054 0.000 0.282 118 L C -1.499 175.288 176.870 -0.138 0.000 1.036 118 L CA -0.105 54.549 54.840 -0.311 0.000 0.806 118 L CB 1.057 42.905 42.059 -0.352 0.000 1.220 118 L HN 0.634 nan 8.230 nan 0.000 0.429 119 H N 5.493 124.382 119.070 -0.300 0.000 2.646 119 H HA 0.472 4.995 4.556 -0.055 0.000 0.328 119 H C -1.094 174.111 175.328 -0.205 0.000 0.998 119 H CA -0.825 55.114 56.048 -0.182 0.000 1.225 119 H CB 1.506 31.162 29.762 -0.176 0.000 1.457 119 H HN 0.489 nan 8.280 nan 0.000 0.505 120 L N 4.741 125.996 121.223 0.054 0.000 2.283 120 L HA 0.235 4.542 4.340 -0.054 0.000 0.281 120 L C -0.440 176.397 176.870 -0.055 0.000 1.033 120 L CA -0.613 54.237 54.840 0.017 0.000 0.848 120 L CB 1.040 43.142 42.059 0.071 0.000 1.226 120 L HN 0.378 nan 8.230 nan 0.000 0.429 121 V N 2.637 122.505 119.914 -0.078 0.000 2.461 121 V HA 0.262 4.349 4.120 -0.054 0.000 0.275 121 V C -0.298 175.726 176.094 -0.117 0.000 1.047 121 V CA -0.489 61.814 62.300 0.005 0.000 0.955 121 V CB 0.471 32.383 31.823 0.148 0.000 0.988 121 V HN 0.600 nan 8.190 nan 0.000 0.471 122 H N 3.597 122.761 119.070 0.156 0.000 2.690 122 H HA 0.642 5.167 4.556 -0.051 0.000 0.368 122 H C -0.633 174.939 175.328 0.406 0.000 1.150 122 H CA -0.694 55.474 56.048 0.200 0.000 1.174 122 H CB 1.539 31.372 29.762 0.118 0.000 1.684 122 H HN 0.789 nan 8.280 nan 0.000 0.538 123 W N 1.222 122.756 121.300 0.390 0.000 2.761 123 W HA 0.424 5.051 4.660 -0.055 0.000 0.340 123 W C -0.699 175.833 176.519 0.021 0.000 1.072 123 W CA -0.930 56.586 57.345 0.284 0.000 1.215 123 W CB 0.974 30.615 29.460 0.301 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.232 121.908 118.700 -0.039 0.000 2.427 124 N HA -0.015 4.693 4.740 -0.054 0.000 0.269 124 N C 0.675 176.100 175.510 -0.142 0.000 1.235 124 N CA 0.603 53.281 53.050 -0.620 0.000 0.934 124 N CB 0.840 39.022 38.487 -0.509 0.000 1.121 124 N HN 0.540 nan 8.380 nan 0.000 0.480 128 Y N 1.815 122.170 120.300 0.092 0.000 2.466 128 Y HA 0.357 4.874 4.550 -0.054 0.000 0.272 128 Y C 1.838 177.788 175.900 0.083 0.000 1.169 128 Y CA 0.627 58.770 58.100 0.072 0.000 1.285 128 Y CB 0.826 39.308 38.460 0.036 0.000 1.078 128 Y HN 0.496 nan 8.280 nan 0.000 0.523 129 G N 0.678 109.652 108.800 0.290 0.000 2.708 129 G HA2 -0.361 3.566 3.960 -0.054 0.000 0.229 129 G HA3 -0.361 3.566 3.960 -0.054 0.000 0.229 129 G C -0.046 174.901 174.900 0.079 0.000 1.236 129 G CA 0.726 45.955 45.100 0.214 0.000 0.749 129 G HN 0.520 nan 8.290 nan 0.000 0.515 130 D N -1.985 118.265 120.400 -0.250 0.000 2.599 130 D HA 0.576 5.183 4.640 -0.054 0.000 0.252 130 D C 0.557 176.293 176.300 -0.940 0.000 1.232 130 D CA -0.319 53.220 54.000 -0.769 0.000 0.819 130 D CB 0.103 40.705 40.800 -0.330 0.000 1.401 130 D HN 0.267 nan 8.370 nan 0.000 0.429 131 F N 1.090 120.244 119.950 -1.327 0.000 2.126 131 F HA 0.038 4.535 4.527 -0.051 0.000 0.299 131 F C 2.165 177.730 175.800 -0.391 0.000 1.096 131 F CA 2.462 59.933 58.000 -0.882 0.000 1.255 131 F CB -0.458 38.133 39.000 -0.681 0.000 0.997 131 F HN 0.537 nan 8.300 nan 0.000 0.479 132 G N 0.260 108.896 108.800 -0.272 0.000 2.450 132 G HA2 -0.237 3.691 3.960 -0.054 0.000 0.220 132 G HA3 -0.237 3.691 3.960 -0.054 0.000 0.220 132 G C 1.730 176.461 174.900 -0.281 0.000 1.130 132 G CA 0.772 45.729 45.100 -0.239 0.000 0.760 132 G HN 0.215 nan 8.290 nan 0.000 0.557 133 K N 0.764 121.010 120.400 -0.256 0.000 2.137 133 K HA 0.234 4.522 4.320 -0.054 0.000 0.202 133 K C 2.820 179.230 176.600 -0.315 0.000 1.052 133 K CA 0.924 57.081 56.287 -0.216 0.000 0.961 133 K CB -0.677 31.760 32.500 -0.105 0.000 0.741 133 K HN 0.241 nan 8.250 nan 0.000 0.452 134 A N 1.735 124.376 122.820 -0.299 0.000 1.933 134 A HA -0.132 4.156 4.320 -0.054 0.000 0.218 134 A C 2.263 179.627 177.584 -0.366 0.000 1.175 134 A CA 1.933 53.808 52.037 -0.270 0.000 0.628 134 A CB -0.866 18.139 19.000 0.009 0.000 0.814 134 A HN 0.145 nan 8.150 nan 0.000 0.444 135 V N -2.587 117.044 119.914 -0.472 0.000 3.078 135 V HA -0.186 3.902 4.120 -0.054 0.000 0.265 135 V C 1.569 177.498 176.094 -0.276 0.000 1.122 135 V CA 1.966 64.026 62.300 -0.399 0.000 1.141 135 V CB -1.097 30.430 31.823 -0.493 0.000 0.735 135 V HN 0.638 nan 8.190 nan 0.000 0.498 136 Q N -0.154 119.471 119.800 -0.292 0.000 2.360 136 Q HA 0.210 4.518 4.340 -0.054 0.000 0.202 136 Q C 0.115 175.965 176.000 -0.250 0.000 0.915 136 Q CA 0.063 55.728 55.803 -0.230 0.000 0.943 136 Q CB 0.329 28.943 28.738 -0.208 0.000 1.064 136 Q HN 0.638 nan 8.270 nan 0.000 0.511 137 Q N 0.277 119.880 119.800 -0.329 0.000 2.306 137 Q HA 0.207 4.515 4.340 -0.054 0.000 0.265 137 Q C -1.895 174.020 176.000 -0.142 0.000 1.022 137 Q CA -2.182 53.431 55.803 -0.316 0.000 0.853 137 Q CB 1.324 29.634 28.738 -0.714 0.000 1.327 137 Q HN -0.078 nan 8.270 nan 0.000 0.449 138 P HA -0.125 nan 4.420 nan 0.000 0.222 138 P C 0.076 177.402 177.300 0.044 0.000 1.147 138 P CA 1.264 64.364 63.100 0.001 0.000 0.790 138 P CB 0.430 32.142 31.700 0.019 0.000 0.780 139 D N -1.538 118.921 120.400 0.099 0.000 2.696 139 D HA 0.142 4.750 4.640 -0.054 0.000 0.269 139 D C 1.526 178.010 176.300 0.308 0.000 1.319 139 D CA -0.490 53.625 54.000 0.193 0.000 0.826 139 D CB -0.852 40.079 40.800 0.218 0.000 1.086 139 D HN 0.001 nan 8.370 nan 0.000 0.481 140 G N 0.312 109.217 108.800 0.173 0.000 2.403 140 G HA2 0.100 4.028 3.960 -0.054 0.000 0.216 140 G HA3 0.100 4.028 3.960 -0.054 0.000 0.216 140 G C 0.668 175.748 174.900 0.300 0.000 1.154 140 G CA 0.317 45.528 45.100 0.185 0.000 0.784 140 G HN 0.284 nan 8.290 nan 0.000 0.538 141 L N -0.167 121.201 121.223 0.242 0.000 2.333 141 L HA 0.731 5.039 4.340 -0.054 0.000 0.269 141 L C -0.650 176.290 176.870 0.117 0.000 1.010 141 L CA -1.088 53.905 54.840 0.256 0.000 0.818 141 L CB 2.440 44.548 42.059 0.082 0.000 1.306 141 L HN 0.040 nan 8.230 nan 0.000 0.430 142 A N 2.265 125.095 122.820 0.017 0.000 2.522 142 A HA 0.645 4.932 4.320 -0.054 0.000 0.285 142 A C -1.004 176.436 177.584 -0.241 0.000 1.198 142 A CA -0.383 51.448 52.037 -0.343 0.000 0.742 142 A CB 1.149 19.637 19.000 -0.855 0.000 1.176 142 A HN 0.329 nan 8.150 nan 0.000 0.444 143 V N 3.196 122.840 119.914 -0.451 0.000 2.407 143 V HA 0.354 4.441 4.120 -0.054 0.000 0.278 143 V C -0.194 175.736 176.094 -0.272 0.000 1.037 143 V CA -0.508 61.529 62.300 -0.439 0.000 0.900 143 V CB 1.314 32.484 31.823 -1.088 0.000 0.983 143 V HN 0.777 nan 8.190 nan 0.000 0.459 144 L N 5.242 126.445 121.223 -0.033 0.000 2.265 144 L HA 0.763 5.071 4.340 -0.054 0.000 0.288 144 L C 0.566 177.504 176.870 0.114 0.000 1.058 144 L CA 0.417 55.267 54.840 0.016 0.000 0.809 144 L CB 0.839 42.931 42.059 0.055 0.000 1.179 144 L HN 0.705 nan 8.230 nan 0.000 0.429 145 G N 6.373 115.264 108.800 0.152 0.000 2.372 145 G HA2 0.640 4.567 3.960 -0.054 0.000 0.323 145 G HA3 0.640 4.567 3.960 -0.054 0.000 0.323 145 G C -0.950 173.894 174.900 -0.093 0.000 1.152 145 G CA -0.425 44.789 45.100 0.190 0.000 0.906 145 G HN 0.581 nan 8.290 nan 0.000 0.460 146 I N 1.619 122.120 120.570 -0.115 0.000 2.466 146 I HA 0.338 4.475 4.170 -0.054 0.000 0.289 146 I C -0.809 175.200 176.117 -0.181 0.000 1.026 146 I CA -0.692 60.501 61.300 -0.179 0.000 1.078 146 I CB 2.113 40.081 38.000 -0.053 0.000 1.249 146 I HN 0.243 nan 8.210 nan 0.000 0.429 147 F N 5.846 125.764 119.950 -0.054 0.000 2.389 147 F HA 0.431 4.925 4.527 -0.055 0.000 0.337 147 F C -0.073 175.659 175.800 -0.114 0.000 1.112 147 F CA -0.459 57.428 58.000 -0.188 0.000 1.192 147 F CB 0.698 39.244 39.000 -0.756 0.000 1.185 147 F HN 0.143 nan 8.300 nan 0.000 0.552 148 L N 3.200 124.558 121.223 0.225 0.000 2.333 148 L HA 0.453 4.760 4.340 -0.054 0.000 0.280 148 L C -0.410 176.594 176.870 0.224 0.000 1.004 148 L CA -0.685 54.272 54.840 0.194 0.000 0.820 148 L CB 1.756 43.948 42.059 0.221 0.000 1.247 148 L HN 0.595 nan 8.230 nan 0.000 0.416 149 K N 2.028 122.539 120.400 0.184 0.000 2.267 149 K HA 0.801 5.088 4.320 -0.054 0.000 0.246 149 K C -1.180 175.478 176.600 0.097 0.000 0.954 149 K CA -0.918 55.493 56.287 0.206 0.000 0.824 149 K CB 2.076 34.725 32.500 0.249 0.000 1.167 149 K HN 0.164 nan 8.250 nan 0.000 0.431 150 V N 1.906 121.859 119.914 0.064 0.000 2.461 150 V HA 0.472 4.560 4.120 -0.054 0.000 0.275 150 V C 0.579 176.684 176.094 0.019 0.000 1.047 150 V CA 0.729 63.040 62.300 0.018 0.000 0.955 150 V CB 0.364 32.187 31.823 0.001 0.000 0.988 150 V HN 1.114 nan 8.190 nan 0.000 0.471 151 G N 3.633 112.437 108.800 0.008 0.000 3.074 151 G HA2 0.204 4.132 3.960 -0.054 0.000 0.127 151 G HA3 0.204 4.132 3.960 -0.054 0.000 0.127 151 G C -0.278 174.623 174.900 0.001 0.000 1.216 151 G CA -0.112 44.994 45.100 0.009 0.000 1.390 151 G HN 0.547 nan 8.290 nan 0.000 0.676 152 S N 0.827 116.531 115.700 0.007 0.000 2.592 152 S HA 0.625 5.062 4.470 -0.054 0.000 0.271 152 S C 0.677 175.278 174.600 0.001 0.000 1.326 152 S CA 0.203 58.405 58.200 0.004 0.000 1.024 152 S CB 1.307 64.512 63.200 0.009 0.000 0.921 152 S HN 1.164 nan 8.310 nan 0.000 0.527 153 A N 1.750 124.569 122.820 -0.002 0.000 2.425 153 A HA 0.422 4.709 4.320 -0.054 0.000 0.242 153 A C 0.168 177.760 177.584 0.015 0.000 1.077 153 A CA -0.125 51.910 52.037 -0.003 0.000 0.781 153 A CB 0.039 19.037 19.000 -0.003 0.000 1.020 153 A HN 0.566 nan 8.150 nan 0.000 0.494 154 K N 2.370 122.785 120.400 0.024 0.000 2.347 154 K HA 0.457 4.744 4.320 -0.054 0.000 0.262 154 K C -2.319 174.322 176.600 0.068 0.000 1.052 154 K CA -2.237 54.081 56.287 0.051 0.000 0.946 154 K CB 1.074 33.617 32.500 0.072 0.000 1.220 154 K HN 0.276 nan 8.250 nan 0.000 0.450 155 P HA -0.169 nan 4.420 nan 0.000 0.216 155 P C 0.908 178.271 177.300 0.105 0.000 1.157 155 P CA 1.416 64.556 63.100 0.067 0.000 0.880 155 P CB 0.239 31.967 31.700 0.046 0.000 0.791 156 G N -1.024 107.844 108.800 0.113 0.000 2.535 156 G HA2 -0.186 3.741 3.960 -0.054 0.000 0.218 156 G HA3 -0.186 3.741 3.960 -0.054 0.000 0.218 156 G C 1.281 176.373 174.900 0.320 0.000 1.122 156 G CA 0.224 45.419 45.100 0.159 0.000 0.769 156 G HN 0.251 nan 8.290 nan 0.000 0.549 157 L N -0.563 120.824 121.223 0.274 0.000 2.513 157 L HA 0.329 4.636 4.340 -0.054 0.000 0.222 157 L C 2.447 179.472 176.870 0.259 0.000 1.096 157 L CA 0.900 55.934 54.840 0.324 0.000 0.857 157 L CB 0.076 42.274 42.059 0.231 0.000 1.026 157 L HN 0.145 nan 8.230 nan 0.000 0.469 158 Q N 0.581 120.495 119.800 0.191 0.000 2.152 158 Q HA -0.284 4.023 4.340 -0.054 0.000 0.206 158 Q C 2.215 178.316 176.000 0.168 0.000 0.985 158 Q CA 2.072 57.957 55.803 0.137 0.000 0.863 158 Q CB -0.250 28.546 28.738 0.098 0.000 0.904 158 Q HN 0.544 nan 8.270 nan 0.000 0.422 159 K N -1.069 119.491 120.400 0.267 0.000 2.097 159 K HA -0.119 4.168 4.320 -0.054 0.000 0.206 159 K C 1.732 178.527 176.600 0.325 0.000 1.049 159 K CA 1.438 57.912 56.287 0.312 0.000 0.933 159 K CB 0.018 32.780 32.500 0.436 0.000 0.717 159 K HN 0.147 nan 8.250 nan 0.000 0.442 160 V N 0.538 120.610 119.914 0.263 0.000 2.379 160 V HA -0.198 3.889 4.120 -0.054 0.000 0.245 160 V C 2.294 178.298 176.094 -0.151 0.000 1.044 160 V CA 1.368 63.653 62.300 -0.024 0.000 1.036 160 V CB -0.096 31.736 31.823 0.016 0.000 0.664 160 V HN 0.143 nan 8.190 nan 0.000 0.453 161 V N 0.289 120.191 119.914 -0.019 0.000 2.332 161 V HA -0.267 3.820 4.120 -0.054 0.000 0.248 161 V C 2.205 178.249 176.094 -0.085 0.000 1.055 161 V CA 2.175 64.444 62.300 -0.051 0.000 1.038 161 V CB -0.701 31.129 31.823 0.011 0.000 0.651 161 V HN 0.559 nan 8.190 nan 0.000 0.450 162 D N 0.197 120.582 120.400 -0.025 0.000 2.310 162 D HA -0.086 4.521 4.640 -0.054 0.000 0.212 162 D C 1.877 178.147 176.300 -0.050 0.000 0.965 162 D CA 1.567 55.555 54.000 -0.020 0.000 0.879 162 D CB 0.083 40.900 40.800 0.028 0.000 0.921 162 D HN 0.576 nan 8.370 nan 0.000 0.510 163 V N -2.044 117.814 119.914 -0.094 0.000 3.647 163 V HA 0.131 4.219 4.120 -0.054 0.000 0.279 163 V C 2.090 178.041 176.094 -0.239 0.000 1.314 163 V CA 0.117 62.338 62.300 -0.131 0.000 1.125 163 V CB -0.580 31.178 31.823 -0.109 0.000 0.907 163 V HN 0.019 nan 8.190 nan 0.000 0.434 164 L N 0.178 121.215 121.223 -0.309 0.000 2.191 164 L HA -0.104 4.203 4.340 -0.054 0.000 0.212 164 L C 2.399 179.133 176.870 -0.227 0.000 1.103 164 L CA 1.739 56.357 54.840 -0.371 0.000 0.769 164 L CB -0.753 41.045 42.059 -0.436 0.000 0.908 164 L HN 0.343 nan 8.230 nan 0.000 0.438 165 D N -0.167 120.139 120.400 -0.156 0.000 2.178 165 D HA -0.143 4.464 4.640 -0.054 0.000 0.201 165 D C 2.278 178.521 176.300 -0.094 0.000 0.980 165 D CA 1.761 55.698 54.000 -0.104 0.000 0.842 165 D CB 0.077 40.833 40.800 -0.073 0.000 0.948 165 D HN 0.414 nan 8.370 nan 0.000 0.472 166 S N 0.566 116.203 115.700 -0.105 0.000 2.522 166 S HA -0.045 4.392 4.470 -0.054 0.000 0.227 166 S C 1.555 176.098 174.600 -0.095 0.000 0.986 166 S CA -0.039 58.110 58.200 -0.086 0.000 0.929 166 S CB -0.428 62.727 63.200 -0.075 0.000 0.769 166 S HN 0.443 nan 8.310 nan 0.000 0.529 167 I N -2.286 118.207 120.570 -0.128 0.000 3.176 167 I HA 0.503 4.640 4.170 -0.054 0.000 0.339 167 I C 0.969 177.025 176.117 -0.102 0.000 1.505 167 I CA -0.754 60.476 61.300 -0.116 0.000 0.969 167 I CB 0.479 38.388 38.000 -0.152 0.000 1.636 167 I HN -0.045 nan 8.210 nan 0.000 0.523 168 K N 1.780 122.130 120.400 -0.083 0.000 2.097 168 K HA -0.054 4.233 4.320 -0.054 0.000 0.206 168 K C 0.789 177.367 176.600 -0.037 0.000 1.049 168 K CA 1.882 58.131 56.287 -0.063 0.000 0.933 168 K CB 0.098 32.568 32.500 -0.050 0.000 0.717 168 K HN 0.706 nan 8.250 nan 0.000 0.442 169 T N -1.528 113.007 114.554 -0.031 0.000 2.950 169 T HA 0.237 4.555 4.350 -0.054 0.000 0.288 169 T C -0.582 174.107 174.700 -0.020 0.000 1.035 169 T CA -1.103 60.987 62.100 -0.017 0.000 1.028 169 T CB 1.826 70.686 68.868 -0.013 0.000 1.109 169 T HN 0.079 nan 8.240 nan 0.000 0.514 170 K N 0.155 120.546 120.400 -0.016 0.000 2.511 170 K HA 0.298 4.586 4.320 -0.054 0.000 0.280 170 K C 1.407 177.984 176.600 -0.038 0.000 1.008 170 K CA 1.317 57.583 56.287 -0.035 0.000 1.050 170 K CB -0.649 31.820 32.500 -0.053 0.000 0.889 170 K HN 1.103 nan 8.250 nan 0.000 0.484 171 G N 3.133 111.909 108.800 -0.041 0.000 2.258 171 G HA2 -0.204 3.723 3.960 -0.054 0.000 0.233 171 G HA3 -0.204 3.723 3.960 -0.054 0.000 0.233 171 G C -0.315 174.566 174.900 -0.033 0.000 1.006 171 G CA -0.208 44.871 45.100 -0.036 0.000 0.620 171 G HN 0.552 nan 8.290 nan 0.000 0.511 172 K N 1.620 121.999 120.400 -0.035 0.000 2.326 172 K HA 0.544 4.831 4.320 -0.054 0.000 0.275 172 K C 0.475 177.046 176.600 -0.049 0.000 1.018 172 K CA 0.757 57.019 56.287 -0.041 0.000 0.962 172 K CB 1.401 33.873 32.500 -0.047 0.000 0.953 172 K HN 0.879 nan 8.250 nan 0.000 0.475 173 S N -0.145 115.525 115.700 -0.050 0.000 2.588 173 S HA 0.852 5.290 4.470 -0.054 0.000 0.275 173 S C -1.245 173.322 174.600 -0.054 0.000 1.130 173 S CA -0.940 57.226 58.200 -0.058 0.000 0.855 173 S CB 2.240 65.413 63.200 -0.045 0.000 1.116 173 S HN 0.629 nan 8.310 nan 0.000 0.472 174 A N 1.156 123.940 122.820 -0.060 0.000 2.549 174 A HA 0.684 4.971 4.320 -0.054 0.000 0.297 174 A C -1.300 176.287 177.584 0.005 0.000 1.061 174 A CA -0.828 51.189 52.037 -0.033 0.000 0.690 174 A CB 0.976 19.949 19.000 -0.045 0.000 1.287 174 A HN 0.809 nan 8.150 nan 0.000 0.402 175 D N 0.393 120.809 120.400 0.027 0.000 2.488 175 D HA 0.288 4.895 4.640 -0.054 0.000 0.238 175 D C -1.196 175.193 176.300 0.148 0.000 1.138 175 D CA 1.452 55.482 54.000 0.049 0.000 0.873 175 D CB 0.574 41.388 40.800 0.024 0.000 1.183 175 D HN 0.332 nan 8.370 nan 0.000 0.458 176 F N 1.894 121.788 119.950 -0.092 0.000 2.971 176 F HA 0.087 4.589 4.527 -0.042 0.000 0.373 176 F C -0.218 175.532 175.800 -0.084 0.000 1.288 176 F CA -0.568 57.374 58.000 -0.097 0.000 1.204 176 F CB 0.536 39.440 39.000 -0.160 0.000 1.852 176 F HN 0.094 nan 8.300 nan 0.000 0.624 177 T N -0.856 113.578 114.554 -0.201 0.000 2.927 177 T HA 0.388 4.705 4.350 -0.054 0.000 0.281 177 T C 0.324 174.898 174.700 -0.210 0.000 0.998 177 T CA -0.408 61.589 62.100 -0.173 0.000 1.019 177 T CB 1.365 70.180 68.868 -0.088 0.000 1.061 177 T HN 0.475 nan 8.240 nan 0.000 0.518 178 N N -1.116 117.514 118.700 -0.116 0.000 2.725 178 N HA -0.180 4.528 4.740 -0.054 0.000 0.249 178 N C -1.092 174.373 175.510 -0.075 0.000 1.103 178 N CA 0.487 53.491 53.050 -0.077 0.000 0.707 178 N CB -1.719 36.725 38.487 -0.072 0.000 1.043 178 N HN 0.638 nan 8.380 nan 0.000 0.553 179 F N 1.367 121.188 119.950 -0.214 0.000 2.410 179 F HA 0.356 4.856 4.527 -0.046 0.000 0.349 179 F C 0.162 176.025 175.800 0.106 0.000 1.117 179 F CA -1.154 56.772 58.000 -0.124 0.000 1.104 179 F CB 0.830 39.722 39.000 -0.179 0.000 1.122 179 F HN -0.042 nan 8.300 nan 0.000 0.483 180 D N 8.535 128.492 120.400 -0.738 0.000 2.396 180 D HA 0.240 4.848 4.640 -0.054 0.000 0.225 180 D C -1.727 174.235 176.300 -0.563 0.000 1.121 180 D CA -2.181 51.566 54.000 -0.422 0.000 0.853 180 D CB 1.781 42.424 40.800 -0.262 0.000 1.043 180 D HN 0.329 nan 8.370 nan 0.000 0.500 181 P HA -0.062 nan 4.420 nan 0.000 0.230 181 P C 1.004 178.347 177.300 0.072 0.000 1.158 181 P CA 0.326 63.454 63.100 0.047 0.000 0.769 181 P CB 0.458 32.152 31.700 -0.010 0.000 0.807 182 R N -0.169 120.379 120.500 0.080 0.000 2.241 182 R HA 0.002 4.309 4.340 -0.054 0.000 0.224 182 R C 2.378 178.692 176.300 0.024 0.000 1.101 182 R CA 1.164 57.322 56.100 0.096 0.000 0.995 182 R CB -0.861 29.477 30.300 0.065 0.000 0.870 182 R HN 0.237 nan 8.270 nan 0.000 0.463 183 G N 0.131 108.915 108.800 -0.028 0.000 2.848 183 G HA2 -0.059 3.868 3.960 -0.054 0.000 0.208 183 G HA3 -0.059 3.868 3.960 -0.054 0.000 0.208 183 G C 1.102 176.040 174.900 0.063 0.000 1.152 183 G CA 0.042 45.142 45.100 -0.000 0.000 0.789 183 G HN 0.172 nan 8.290 nan 0.000 0.531 184 L N -0.133 121.133 121.223 0.073 0.000 2.693 184 L HA 0.391 4.698 4.340 -0.054 0.000 0.235 184 L C 0.498 177.399 176.870 0.052 0.000 1.127 184 L CA -0.178 54.715 54.840 0.089 0.000 0.914 184 L CB 0.132 42.222 42.059 0.052 0.000 1.193 184 L HN 0.044 nan 8.230 nan 0.000 0.502 185 L N 1.776 123.022 121.223 0.038 0.000 2.350 185 L HA 0.350 4.657 4.340 -0.054 0.000 0.275 185 L C -1.835 175.038 176.870 0.004 0.000 1.099 185 L CA -1.756 53.092 54.840 0.013 0.000 0.808 185 L CB 0.452 42.508 42.059 -0.004 0.000 1.149 185 L HN -0.140 nan 8.230 nan 0.000 0.442 186 P HA 0.066 nan 4.420 nan 0.000 0.277 186 P C 0.134 177.417 177.300 -0.028 0.000 1.271 186 P CA -0.496 62.596 63.100 -0.014 0.000 0.795 186 P CB 1.029 32.715 31.700 -0.023 0.000 1.101 187 E N 0.079 120.261 120.200 -0.030 0.000 2.051 187 E HA -0.092 4.226 4.350 -0.054 0.000 0.192 187 E C 0.557 177.126 176.600 -0.051 0.000 0.991 187 E CA 0.710 57.088 56.400 -0.036 0.000 0.799 187 E CB -0.087 29.593 29.700 -0.033 0.000 0.748 187 E HN 0.374 nan 8.360 nan 0.000 0.449 188 S N -0.619 115.040 115.700 -0.068 0.000 2.578 188 S HA 0.290 4.728 4.470 -0.054 0.000 0.283 188 S C 0.405 174.951 174.600 -0.089 0.000 1.195 188 S CA -0.716 57.431 58.200 -0.089 0.000 1.050 188 S CB 1.104 64.225 63.200 -0.132 0.000 1.012 188 S HN 0.329 nan 8.310 nan 0.000 0.511 189 L N 2.648 123.829 121.223 -0.070 0.000 2.818 189 L HA 0.320 4.628 4.340 -0.054 0.000 0.243 189 L C -0.124 176.762 176.870 0.027 0.000 1.185 189 L CA -0.305 54.518 54.840 -0.029 0.000 0.988 189 L CB -0.003 42.045 42.059 -0.017 0.000 1.292 189 L HN 0.540 nan 8.230 nan 0.000 0.519 190 D N 1.345 121.679 120.400 -0.111 0.000 2.443 190 D HA 0.168 4.775 4.640 -0.054 0.000 0.239 190 D C -0.512 175.691 176.300 -0.162 0.000 1.136 190 D CA 0.781 54.661 54.000 -0.200 0.000 0.879 190 D CB 0.744 41.215 40.800 -0.549 0.000 1.195 190 D HN 0.112 nan 8.370 nan 0.000 0.443 191 Y N -1.457 118.789 120.300 -0.090 0.000 2.571 191 Y HA 0.524 5.042 4.550 -0.053 0.000 0.341 191 Y C -1.057 174.817 175.900 -0.043 0.000 1.076 191 Y CA -1.506 56.531 58.100 -0.104 0.000 1.029 191 Y CB 0.752 39.200 38.460 -0.021 0.000 1.308 191 Y HN 0.236 nan 8.280 nan 0.000 0.461 192 W N 1.109 122.674 121.300 0.442 0.000 2.359 192 W HA 0.618 5.245 4.660 -0.055 0.000 0.344 192 W C -0.347 176.441 176.519 0.449 0.000 1.170 192 W CA -0.568 56.985 57.345 0.345 0.000 1.296 192 W CB 1.953 31.574 29.460 0.268 0.000 1.197 192 W HN 0.722 nan 8.180 nan 0.000 0.618 193 T N 1.544 116.467 114.554 0.614 0.000 2.956 193 T HA 0.592 4.910 4.350 -0.054 0.000 0.312 193 T C -1.802 173.178 174.700 0.466 0.000 1.151 193 T CA -0.317 62.068 62.100 0.474 0.000 1.024 193 T CB 1.260 70.350 68.868 0.371 0.000 1.140 193 T HN 0.346 nan 8.240 nan 0.000 0.473 194 Y N 1.817 122.261 120.300 0.240 0.000 2.641 194 Y HA 0.757 5.274 4.550 -0.055 0.000 0.333 194 Y C -3.290 172.748 175.900 0.230 0.000 1.174 194 Y CA -2.491 55.727 58.100 0.197 0.000 1.057 194 Y CB 0.688 39.249 38.460 0.168 0.000 1.322 194 Y HN 0.409 nan 8.280 nan 0.000 0.457 195 P HA 0.477 nan 4.420 nan 0.000 0.287 195 P C -0.440 176.899 177.300 0.065 0.000 1.294 195 P CA 0.465 63.580 63.100 0.026 0.000 0.776 195 P CB 1.780 33.539 31.700 0.097 0.000 0.889 196 G N 2.018 110.856 108.800 0.063 0.000 3.107 196 G HA2 0.665 4.593 3.960 -0.054 0.000 0.233 196 G HA3 0.665 4.593 3.960 -0.054 0.000 0.233 196 G C -0.896 174.162 174.900 0.264 0.000 1.168 196 G CA -0.412 44.845 45.100 0.262 0.000 0.801 196 G HN 0.625 nan 8.290 nan 0.000 0.605 197 S N -1.561 114.378 115.700 0.397 0.000 2.732 197 S HA 0.719 5.157 4.470 -0.054 0.000 0.293 197 S C -0.851 173.967 174.600 0.363 0.000 1.159 197 S CA -0.749 57.609 58.200 0.264 0.000 0.847 197 S CB 1.169 64.475 63.200 0.176 0.000 1.169 197 S HN 0.578 nan 8.310 nan 0.000 0.501 198 L N 1.906 123.240 121.223 0.184 0.000 2.367 198 L HA 0.326 4.634 4.340 -0.054 0.000 0.275 198 L C 1.620 178.603 176.870 0.187 0.000 1.129 198 L CA -0.202 54.754 54.840 0.193 0.000 0.839 198 L CB 0.964 43.061 42.059 0.064 0.000 1.133 198 L HN 1.065 nan 8.230 nan 0.000 0.453 199 T N -2.628 112.107 114.554 0.302 0.000 3.194 199 T HA 0.040 4.357 4.350 -0.054 0.000 0.251 199 T C 0.592 175.405 174.700 0.188 0.000 1.132 199 T CA 0.175 62.435 62.100 0.266 0.000 1.028 199 T CB -0.546 68.500 68.868 0.296 0.000 0.976 199 T HN 0.710 nan 8.240 nan 0.000 0.535 200 T N -1.415 113.098 114.554 -0.069 0.000 2.906 200 T HA 0.597 4.914 4.350 -0.054 0.000 0.295 200 T C -3.459 170.656 174.700 -0.974 0.000 1.075 200 T CA -2.536 59.197 62.100 -0.610 0.000 1.005 200 T CB 1.715 70.350 68.868 -0.388 0.000 1.136 200 T HN -0.252 nan 8.240 nan 0.000 0.498 201 P HA 0.165 nan 4.420 nan 0.000 0.260 201 P C -1.869 174.758 177.300 -1.122 0.000 1.185 201 P CA -0.750 61.212 63.100 -1.897 0.000 0.763 201 P CB 0.087 30.017 31.700 -2.950 0.000 0.776 202 P HA 0.259 nan 4.420 nan 0.000 0.282 202 P C 0.096 177.122 177.300 -0.456 0.000 1.373 202 P CA -0.155 62.473 63.100 -0.787 0.000 1.001 202 P CB 0.412 31.952 31.700 -0.266 0.000 1.489 203 L N -1.820 119.171 121.223 -0.386 0.000 4.089 203 L HA -0.192 4.115 4.340 -0.054 0.000 0.408 203 L C 0.148 176.979 176.870 -0.065 0.000 1.184 203 L CA 0.067 54.794 54.840 -0.188 0.000 0.947 203 L CB -2.205 39.756 42.059 -0.165 0.000 2.066 203 L HN 0.070 nan 8.230 nan 0.000 0.851 204 L N 0.891 122.068 121.223 -0.076 0.000 2.490 204 L HA 0.006 4.313 4.340 -0.054 0.000 0.274 204 L C 1.234 178.101 176.870 -0.005 0.000 1.201 204 L CA 0.501 55.315 54.840 -0.043 0.000 0.869 204 L CB 0.176 42.187 42.059 -0.081 0.000 1.123 204 L HN 0.156 nan 8.230 nan 0.000 0.484 205 E N 2.619 122.824 120.200 0.008 0.000 2.028 205 E HA 0.087 4.405 4.350 -0.054 0.000 0.275 205 E C 0.159 176.764 176.600 0.007 0.000 1.171 205 E CA -0.237 56.184 56.400 0.035 0.000 1.186 205 E CB 0.085 29.814 29.700 0.049 0.000 1.256 205 E HN 0.720 nan 8.360 nan 0.000 0.474 206 C N -1.312 117.979 119.300 -0.015 0.000 3.240 206 C HA 0.406 4.833 4.460 -0.054 0.000 0.271 206 C C 0.484 175.449 174.990 -0.042 0.000 1.534 206 C CA -0.664 58.330 59.018 -0.040 0.000 1.796 206 C CB -1.065 26.620 27.740 -0.090 0.000 2.892 206 C HN 0.147 nan 8.230 nan 0.000 0.566 207 V N 1.559 121.435 119.914 -0.063 0.000 2.547 207 V HA 0.513 4.600 4.120 -0.054 0.000 0.299 207 V C 0.161 176.136 176.094 -0.198 0.000 1.040 207 V CA 0.363 62.541 62.300 -0.204 0.000 0.913 207 V CB 1.783 33.357 31.823 -0.416 0.000 0.992 207 V HN 0.429 nan 8.190 nan 0.000 0.449 208 T N 4.060 118.454 114.554 -0.266 0.000 2.947 208 T HA 0.298 4.615 4.350 -0.054 0.000 0.337 208 T C -0.569 173.957 174.700 -0.289 0.000 1.139 208 T CA -0.160 61.806 62.100 -0.223 0.000 0.992 208 T CB -0.066 68.700 68.868 -0.171 0.000 1.043 208 T HN 0.561 nan 8.240 nan 0.000 0.498 209 W N 3.508 124.600 121.300 -0.346 0.000 2.216 209 W HA 0.467 5.092 4.660 -0.058 0.000 0.326 209 W C 0.235 176.648 176.519 -0.177 0.000 1.319 209 W CA -0.627 56.531 57.345 -0.312 0.000 1.213 209 W CB 0.420 29.568 29.460 -0.521 0.000 1.171 209 W HN 0.459 nan 8.180 nan 0.000 0.557 210 I N 5.055 125.682 120.570 0.095 0.000 2.595 210 I HA 0.133 4.271 4.170 -0.054 0.000 0.275 210 I C -0.774 175.406 176.117 0.104 0.000 1.092 210 I CA -0.728 60.583 61.300 0.018 0.000 1.145 210 I CB 0.439 38.273 38.000 -0.277 0.000 1.276 210 I HN -0.077 nan 8.210 nan 0.000 0.497 211 V N 6.410 126.465 119.914 0.234 0.000 2.383 211 V HA 0.323 4.411 4.120 -0.054 0.000 0.275 211 V C 0.498 176.716 176.094 0.207 0.000 1.036 211 V CA -0.522 61.871 62.300 0.155 0.000 0.889 211 V CB 1.329 33.226 31.823 0.124 0.000 0.985 211 V HN 0.470 nan 8.190 nan 0.000 0.459 212 L N 4.514 125.759 121.223 0.037 0.000 2.426 212 L HA 0.268 4.576 4.340 -0.054 0.000 0.271 212 L C 1.659 178.528 176.870 -0.002 0.000 1.169 212 L CA -0.057 54.778 54.840 -0.008 0.000 0.836 212 L CB 0.468 42.498 42.059 -0.048 0.000 1.112 212 L HN 0.700 nan 8.230 nan 0.000 0.465 213 K N 2.258 122.498 120.400 -0.267 0.000 2.103 213 K HA -0.078 4.210 4.320 -0.054 0.000 0.204 213 K C 0.694 177.252 176.600 -0.070 0.000 1.052 213 K CA 0.910 56.978 56.287 -0.364 0.000 0.945 213 K CB 0.257 32.156 32.500 -1.002 0.000 0.722 213 K HN 0.631 nan 8.250 nan 0.000 0.443 214 E N 1.895 122.025 120.200 -0.118 0.000 2.194 214 E HA 0.175 4.493 4.350 -0.054 0.000 0.284 214 E C -2.454 174.148 176.600 0.003 0.000 1.035 214 E CA -2.622 53.746 56.400 -0.054 0.000 0.836 214 E CB 1.154 30.800 29.700 -0.090 0.000 1.070 214 E HN 0.065 nan 8.360 nan 0.000 0.401 215 P HA 0.141 nan 4.420 nan 0.000 0.277 215 P C -0.478 176.839 177.300 0.028 0.000 1.240 215 P CA -0.191 62.915 63.100 0.010 0.000 0.798 215 P CB 0.521 32.192 31.700 -0.047 0.000 0.979 216 I N -1.808 118.789 120.570 0.045 0.000 2.577 216 I HA 0.493 4.630 4.170 -0.054 0.000 0.300 216 I C -0.362 175.795 176.117 0.067 0.000 0.990 216 I CA -0.286 61.047 61.300 0.055 0.000 1.283 216 I CB 1.319 39.361 38.000 0.070 0.000 1.411 216 I HN 0.064 nan 8.210 nan 0.000 0.515 217 S N 4.517 120.250 115.700 0.055 0.000 2.541 217 S HA 0.673 5.111 4.470 -0.054 0.000 0.283 217 S C -0.191 174.428 174.600 0.033 0.000 1.196 217 S CA -0.686 57.543 58.200 0.048 0.000 1.062 217 S CB 1.703 64.925 63.200 0.038 0.000 1.009 217 S HN 0.673 nan 8.310 nan 0.000 0.502 218 V N 0.088 120.008 119.914 0.010 0.000 2.962 218 V HA 0.867 4.955 4.120 -0.054 0.000 0.313 218 V C 0.013 176.076 176.094 -0.052 0.000 1.099 218 V CA -1.158 61.122 62.300 -0.033 0.000 0.971 218 V CB 1.573 33.340 31.823 -0.093 0.000 1.028 218 V HN 0.868 nan 8.190 nan 0.000 0.430 219 S N 1.369 117.029 115.700 -0.068 0.000 2.617 219 S HA 0.309 4.747 4.470 -0.054 0.000 0.269 219 S C 1.392 175.935 174.600 -0.094 0.000 1.292 219 S CA 0.134 58.297 58.200 -0.062 0.000 1.010 219 S CB 1.215 64.386 63.200 -0.048 0.000 0.944 219 S HN 1.874 nan 8.310 nan 0.000 0.536 220 S N 0.997 116.655 115.700 -0.069 0.000 2.383 220 S HA -0.191 4.246 4.470 -0.054 0.000 0.229 220 S C 1.315 175.857 174.600 -0.096 0.000 1.030 220 S CA 1.319 59.474 58.200 -0.075 0.000 1.002 220 S CB -0.838 62.337 63.200 -0.043 0.000 0.829 220 S HN 0.806 nan 8.310 nan 0.000 0.467 221 E N 1.687 121.837 120.200 -0.083 0.000 2.106 221 E HA -0.091 4.227 4.350 -0.054 0.000 0.192 221 E C 2.410 178.935 176.600 -0.126 0.000 0.984 221 E CA 1.402 57.752 56.400 -0.082 0.000 0.806 221 E CB -0.334 29.333 29.700 -0.056 0.000 0.750 221 E HN 0.695 nan 8.360 nan 0.000 0.458 222 Q N -0.008 119.694 119.800 -0.164 0.000 2.046 222 Q HA -0.098 4.210 4.340 -0.054 0.000 0.200 222 Q C 2.281 177.995 176.000 -0.477 0.000 0.975 222 Q CA 1.472 57.127 55.803 -0.247 0.000 0.836 222 Q CB -0.024 28.576 28.738 -0.229 0.000 0.896 222 Q HN 0.185 nan 8.270 nan 0.000 0.428 223 V N 1.250 120.855 119.914 -0.516 0.000 2.515 223 V HA -0.216 3.871 4.120 -0.054 0.000 0.250 223 V C 2.170 178.027 176.094 -0.395 0.000 1.058 223 V CA 1.007 62.892 62.300 -0.691 0.000 1.064 223 V CB -0.496 31.089 31.823 -0.397 0.000 0.675 223 V HN 0.396 nan 8.190 nan 0.000 0.461 224 L N 0.402 121.495 121.223 -0.216 0.000 2.079 224 L HA -0.157 4.150 4.340 -0.054 0.000 0.210 224 L C 2.378 179.200 176.870 -0.080 0.000 1.081 224 L CA 2.002 56.780 54.840 -0.103 0.000 0.752 224 L CB -0.915 41.103 42.059 -0.068 0.000 0.896 224 L HN 0.391 nan 8.230 nan 0.000 0.433 225 K N -1.633 118.706 120.400 -0.102 0.000 2.217 225 K HA -0.147 4.140 4.320 -0.054 0.000 0.202 225 K C 1.953 178.544 176.600 -0.015 0.000 1.051 225 K CA 0.723 56.978 56.287 -0.053 0.000 0.952 225 K CB -0.095 32.371 32.500 -0.056 0.000 0.736 225 K HN 0.113 nan 8.250 nan 0.000 0.453 226 F N 1.643 121.348 119.950 -0.409 0.000 2.134 226 F HA -0.091 4.412 4.527 -0.041 0.000 0.299 226 F C 1.947 177.516 175.800 -0.384 0.000 1.097 226 F CA 1.135 58.713 58.000 -0.703 0.000 1.264 226 F CB -0.444 37.754 39.000 -1.335 0.000 1.001 226 F HN -0.082 nan 8.300 nan 0.000 0.479 227 R N 0.095 120.617 120.500 0.037 0.000 2.339 227 R HA -0.068 4.240 4.340 -0.054 0.000 0.199 227 R C 1.529 177.904 176.300 0.124 0.000 1.018 227 R CA 0.510 56.738 56.100 0.212 0.000 1.036 227 R CB -0.218 30.188 30.300 0.176 0.000 0.899 227 R HN 0.271 nan 8.270 nan 0.000 0.473 228 K N 0.238 120.668 120.400 0.050 0.000 2.393 228 K HA 0.141 4.429 4.320 -0.054 0.000 0.193 228 K C 0.321 176.925 176.600 0.007 0.000 1.026 228 K CA 0.029 56.327 56.287 0.019 0.000 1.064 228 K CB 0.353 32.846 32.500 -0.012 0.000 0.833 228 K HN 0.077 nan 8.250 nan 0.000 0.521 229 L N 1.178 122.416 121.223 0.023 0.000 2.472 229 L HA 0.078 4.386 4.340 -0.054 0.000 0.260 229 L C 0.097 176.952 176.870 -0.024 0.000 1.209 229 L CA -0.071 54.773 54.840 0.006 0.000 0.817 229 L CB 0.329 42.431 42.059 0.071 0.000 1.106 229 L HN 0.121 nan 8.230 nan 0.000 0.479 230 N N -0.489 118.189 118.700 -0.038 0.000 2.314 230 N HA 0.278 4.986 4.740 -0.054 0.000 0.304 230 N C -0.068 175.428 175.510 -0.023 0.000 1.073 230 N CA -0.703 52.324 53.050 -0.038 0.000 0.822 230 N CB 1.777 40.270 38.487 0.011 0.000 1.280 230 N HN 0.360 nan 8.380 nan 0.000 0.489 231 F N 0.635 120.602 119.950 0.029 0.000 2.234 231 F HA -0.027 4.447 4.527 -0.087 0.000 0.296 231 F C 1.660 177.426 175.800 -0.056 0.000 1.089 231 F CA 0.327 58.318 58.000 -0.016 0.000 1.343 231 F CB -0.223 38.777 39.000 0.001 0.000 1.040 231 F HN 0.501 nan 8.300 nan 0.000 0.498 232 N N 0.747 119.550 118.700 0.172 0.000 2.399 232 N HA 0.168 4.876 4.740 -0.054 0.000 0.250 232 N C 0.391 175.918 175.510 0.029 0.000 1.272 232 N CA 0.338 53.431 53.050 0.072 0.000 0.928 232 N CB 0.654 39.180 38.487 0.064 0.000 1.158 232 N HN 0.105 nan 8.380 nan 0.000 0.463 233 G N -0.858 107.946 108.800 0.007 0.000 2.477 233 G HA2 0.172 4.100 3.960 -0.054 0.000 0.304 233 G HA3 0.172 4.100 3.960 -0.054 0.000 0.304 233 G C -0.518 174.382 174.900 -0.001 0.000 1.175 233 G CA -0.625 44.472 45.100 -0.005 0.000 0.907 233 G HN 0.762 nan 8.290 nan 0.000 0.509 234 E N -0.575 119.621 120.200 -0.006 0.000 2.465 234 E HA 0.341 4.659 4.350 -0.054 0.000 0.260 234 E C 1.250 177.849 176.600 -0.002 0.000 0.980 234 E CA 0.935 57.332 56.400 -0.005 0.000 0.927 234 E CB 0.033 29.727 29.700 -0.009 0.000 0.934 234 E HN 1.128 nan 8.360 nan 0.000 0.459 235 G N 3.423 112.224 108.800 0.001 0.000 2.157 235 G HA2 -0.253 3.675 3.960 -0.054 0.000 0.239 235 G HA3 -0.253 3.675 3.960 -0.054 0.000 0.239 235 G C -0.111 174.792 174.900 0.004 0.000 0.982 235 G CA 0.303 45.404 45.100 0.002 0.000 0.650 235 G HN 0.581 nan 8.290 nan 0.000 0.527 236 E N -0.019 120.185 120.200 0.008 0.000 2.339 236 E HA 0.521 4.838 4.350 -0.054 0.000 0.262 236 E C -2.608 174.003 176.600 0.018 0.000 0.934 236 E CA -2.290 54.116 56.400 0.011 0.000 0.802 236 E CB 1.471 31.177 29.700 0.011 0.000 1.275 236 E HN 0.047 nan 8.360 nan 0.000 0.427 237 P HA -0.062 nan 4.420 nan 0.000 0.264 237 P C -0.909 176.415 177.300 0.040 0.000 1.193 237 P CA 0.334 63.450 63.100 0.028 0.000 0.763 237 P CB 0.341 32.057 31.700 0.027 0.000 0.810 238 E N 3.109 123.333 120.200 0.041 0.000 2.299 238 E HA 0.032 4.350 4.350 -0.054 0.000 0.272 238 E C -0.629 176.016 176.600 0.075 0.000 1.043 238 E CA -0.074 56.357 56.400 0.051 0.000 0.895 238 E CB 0.274 29.998 29.700 0.039 0.000 1.011 238 E HN 0.372 nan 8.360 nan 0.000 0.432 239 E N 4.932 125.197 120.200 0.107 0.000 2.220 239 E HA 0.224 4.542 4.350 -0.054 0.000 0.256 239 E C -0.586 176.108 176.600 0.157 0.000 0.881 239 E CA -0.584 55.918 56.400 0.169 0.000 0.766 239 E CB 1.451 31.298 29.700 0.245 0.000 1.187 239 E HN 0.533 nan 8.360 nan 0.000 0.419 240 L N 3.104 124.392 121.223 0.108 0.000 2.490 240 L HA 0.136 4.443 4.340 -0.054 0.000 0.274 240 L C 0.692 177.457 176.870 -0.176 0.000 1.201 240 L CA 0.272 55.123 54.840 0.019 0.000 0.869 240 L CB 0.295 42.392 42.059 0.064 0.000 1.123 240 L HN 0.542 nan 8.230 nan 0.000 0.484 241 M N 6.171 125.526 119.600 -0.409 0.000 2.775 241 M HA 0.282 4.729 4.480 -0.054 0.000 0.313 241 M C -0.714 175.374 176.300 -0.354 0.000 1.429 241 M CA -0.321 54.364 55.300 -1.025 0.000 1.494 241 M CB -0.172 32.042 32.600 -0.644 0.000 1.274 241 M HN 0.447 nan 8.290 nan 0.000 0.491 242 V N 0.535 120.298 119.914 -0.252 0.000 3.040 242 V HA 0.593 4.680 4.120 -0.054 0.000 0.312 242 V C -0.296 175.795 176.094 -0.005 0.000 1.115 242 V CA -0.886 61.395 62.300 -0.032 0.000 0.998 242 V CB 1.936 33.870 31.823 0.185 0.000 1.042 242 V HN 0.712 nan 8.190 nan 0.000 0.433 243 D N 2.113 122.534 120.400 0.035 0.000 2.699 243 D HA -0.151 4.457 4.640 -0.054 0.000 0.239 243 D C 0.177 176.304 176.300 -0.289 0.000 1.136 243 D CA 1.332 55.407 54.000 0.125 0.000 0.668 243 D CB -0.943 39.929 40.800 0.120 0.000 1.060 243 D HN 1.061 nan 8.370 nan 0.000 0.429 244 N N 0.411 118.856 118.700 -0.425 0.000 3.052 244 N HA 0.072 4.779 4.740 -0.054 0.000 0.302 244 N C -0.075 175.089 175.510 -0.577 0.000 1.332 244 N CA -0.552 51.824 53.050 -1.123 0.000 1.129 244 N CB -0.425 37.600 38.487 -0.770 0.000 1.436 244 N HN 0.423 nan 8.380 nan 0.000 0.536 245 W N -0.484 120.647 121.300 -0.283 0.000 2.761 245 W HA 0.550 5.177 4.660 -0.056 0.000 0.340 245 W C -0.481 176.157 176.519 0.198 0.000 1.072 245 W CA -1.093 56.282 57.345 0.050 0.000 1.215 245 W CB 0.749 30.239 29.460 0.050 0.000 1.420 245 W HN -0.117 nan 8.180 nan 0.000 0.519 246 R N 2.882 123.619 120.500 0.396 0.000 2.368 246 R HA 0.462 4.770 4.340 -0.054 0.000 0.302 246 R C -2.322 174.128 176.300 0.250 0.000 1.002 246 R CA -1.448 54.765 56.100 0.187 0.000 0.929 246 R CB 1.351 31.777 30.300 0.211 0.000 1.073 246 R HN 0.100 nan 8.270 nan 0.000 0.464 247 P HA 0.060 nan 4.420 nan 0.000 0.272 247 P C -1.148 176.202 177.300 0.083 0.000 1.240 247 P CA -0.208 63.018 63.100 0.210 0.000 0.791 247 P CB 0.722 32.471 31.700 0.081 0.000 0.978 248 A N 2.001 124.855 122.820 0.058 0.000 2.498 248 A HA 0.156 4.444 4.320 -0.054 0.000 0.239 248 A C 0.189 177.754 177.584 -0.031 0.000 1.068 248 A CA 0.214 52.235 52.037 -0.026 0.000 0.766 248 A CB -0.355 18.621 19.000 -0.039 0.000 1.003 248 A HN 0.401 nan 8.150 nan 0.000 0.497 249 Q N 0.813 120.585 119.800 -0.047 0.000 2.241 249 Q HA 0.467 4.775 4.340 -0.054 0.000 0.262 249 Q C -2.517 173.463 176.000 -0.034 0.000 1.014 249 Q CA -2.106 53.680 55.803 -0.028 0.000 0.885 249 Q CB 0.101 28.837 28.738 -0.002 0.000 1.311 249 Q HN 0.471 nan 8.270 nan 0.000 0.461 250 P HA -0.022 nan 4.420 nan 0.000 0.264 250 P C 0.489 177.779 177.300 -0.016 0.000 1.193 250 P CA -0.049 63.038 63.100 -0.021 0.000 0.763 250 P CB 0.460 32.153 31.700 -0.012 0.000 0.810 251 L N 3.743 124.947 121.223 -0.032 0.000 2.109 251 L HA -0.104 4.203 4.340 -0.054 0.000 0.207 251 L C 0.983 177.858 176.870 0.009 0.000 1.086 251 L CA 1.673 56.495 54.840 -0.031 0.000 0.760 251 L CB -0.576 41.447 42.059 -0.062 0.000 0.910 251 L HN 0.322 nan 8.230 nan 0.000 0.437 252 K N -0.704 119.699 120.400 0.005 0.000 1.898 252 K HA -0.313 3.974 4.320 -0.054 0.000 0.256 252 K C 0.385 176.999 176.600 0.023 0.000 1.652 252 K CA 1.768 58.065 56.287 0.016 0.000 0.589 252 K CB -1.744 30.773 32.500 0.028 0.000 0.785 252 K HN 0.340 nan 8.250 nan 0.000 0.824 253 N N 2.495 121.215 118.700 0.033 0.000 3.111 253 N HA 0.106 4.813 4.740 -0.054 0.000 0.302 253 N C -0.376 175.165 175.510 0.052 0.000 1.317 253 N CA 0.255 53.327 53.050 0.036 0.000 1.151 253 N CB 0.066 38.574 38.487 0.035 0.000 1.456 253 N HN 0.151 nan 8.380 nan 0.000 0.547 254 R N 0.060 120.594 120.500 0.056 0.000 2.807 254 R HA 0.411 4.719 4.340 -0.054 0.000 0.276 254 R C -0.621 175.719 176.300 0.066 0.000 0.979 254 R CA -0.757 55.394 56.100 0.084 0.000 0.928 254 R CB 1.919 32.299 30.300 0.134 0.000 1.191 254 R HN 0.220 nan 8.270 nan 0.000 0.471 255 Q N 1.909 121.762 119.800 0.089 0.000 2.333 255 Q HA 0.451 4.759 4.340 -0.054 0.000 0.267 255 Q C -0.677 175.391 176.000 0.113 0.000 1.012 255 Q CA -0.614 55.232 55.803 0.073 0.000 0.824 255 Q CB 2.698 31.473 28.738 0.063 0.000 1.290 255 Q HN 0.409 nan 8.270 nan 0.000 0.449 256 I N 2.644 123.263 120.570 0.081 0.000 2.342 256 I HA 0.265 4.403 4.170 -0.054 0.000 0.291 256 I C -0.113 176.094 176.117 0.150 0.000 1.010 256 I CA -0.374 61.005 61.300 0.132 0.000 1.308 256 I CB 0.827 38.834 38.000 0.012 0.000 1.400 256 I HN 0.333 nan 8.210 nan 0.000 0.488 257 K N 4.991 125.518 120.400 0.211 0.000 2.156 257 K HA 0.802 5.090 4.320 -0.054 0.000 0.254 257 K C -0.745 175.977 176.600 0.203 0.000 0.950 257 K CA -0.706 55.675 56.287 0.156 0.000 0.849 257 K CB 2.187 34.752 32.500 0.108 0.000 1.100 257 K HN 0.658 nan 8.250 nan 0.000 0.434 258 A N 0.709 123.565 122.820 0.060 0.000 2.342 258 A HA 0.294 4.582 4.320 -0.054 0.000 0.323 258 A C 0.741 178.176 177.584 -0.249 0.000 1.125 258 A CA -0.679 51.264 52.037 -0.157 0.000 0.785 258 A CB 1.096 19.843 19.000 -0.421 0.000 1.221 258 A HN 0.794 nan 8.150 nan 0.000 0.463 259 S N 1.143 116.588 115.700 -0.426 0.000 2.481 259 S HA 0.151 4.589 4.470 -0.054 0.000 0.231 259 S C 0.387 175.017 174.600 0.050 0.000 0.996 259 S CA 0.967 58.956 58.200 -0.353 0.000 0.942 259 S CB -0.748 61.927 63.200 -0.875 0.000 0.768 259 S HN 1.201 nan 8.310 nan 0.000 0.520 260 F N -0.536 119.377 119.950 -0.061 0.000 2.664 260 F HA 0.756 5.250 4.527 -0.054 0.000 0.329 260 F C 0.058 175.690 175.800 -0.280 0.000 1.090 260 F CA -1.927 55.969 58.000 -0.173 0.000 0.978 260 F CB 0.609 39.456 39.000 -0.256 0.000 1.378 260 F HN -0.287 nan 8.300 nan 0.000 0.495 261 K N 0.000 120.376 120.400 -0.040 0.000 2.780 261 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 261 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 261 K CB 0.000 32.532 32.500 0.053 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543